(2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
type: datablock
datablock name: ABB
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has pdbx chem comp audit category: pdbx chem comp auditCategory
has pdbx chem comp descriptor category: pdbx chem comp descriptorCategory
has pdbx chem comp identifier category: pdbx chem comp identifierCategory

ABB
type: chem comp
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
chem comp.id: ABB
chem comp.formula: C20 H26 N6 O4 S
chem comp.formula weight: 446.523
chem comp.name: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2002-12-17
chem comp.pdbx model coordinates db code: 1NC6
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2011-06-04
chem comp.pdbx processing site: RCSB
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: ABB
chem comp.type: non-polymer

N1,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: N1
chem comp atom.comp id: ABB
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.926
chem comp atom.model cartn y: 24.983
chem comp atom.model cartn z: 51.951
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N1
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.203
chem comp atom.pdbx model cartn y ideal: 0.753
chem comp atom.pdbx model cartn z ideal: 3.655
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C54,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C54
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C54
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.113
chem comp atom.model cartn y: 26.170
chem comp atom.model cartn z: 51.901
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C54
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.641
chem comp atom.pdbx model cartn y ideal: 0.565
chem comp atom.pdbx model cartn z ideal: 3.917
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C53,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C53
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C53
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.605
chem comp atom.model cartn y: 24.247
chem comp atom.model cartn z: 50.751
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C53
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.679
chem comp atom.pdbx model cartn y ideal: -0.458
chem comp atom.pdbx model cartn z ideal: 3.008
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C

C52,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C52
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C52
chem comp atom.charge: 0
chem comp atom.model cartn x: 41.609
chem comp atom.model cartn y: 24.995
chem comp atom.model cartn z: 49.897
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C52
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.848
chem comp atom.pdbx model cartn y ideal: -1.459
chem comp atom.pdbx model cartn z ideal: 2.896
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C51,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C51
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C51
chem comp atom.charge: 0
chem comp atom.model cartn x: 41.270
chem comp atom.model cartn y: 26.194
chem comp atom.model cartn z: 50.634
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C51
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.833
chem comp atom.pdbx model cartn y ideal: -0.970
chem comp atom.pdbx model cartn z ideal: 3.990
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C

CP,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: CP
chem comp atom.comp id: ABB
chem comp atom.alt atom id: CP
chem comp atom.charge: 0
chem comp atom.model cartn x: 43.873
chem comp atom.model cartn y: 23.947
chem comp atom.model cartn z: 49.932
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CP
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.151
chem comp atom.pdbx model cartn y ideal: -0.131
chem comp atom.pdbx model cartn z ideal: 1.635
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

OP,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: OP
chem comp atom.comp id: ABB
chem comp atom.alt atom id: OP
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.935
chem comp atom.model cartn y: 24.318
chem comp atom.model cartn z: 50.361
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: OP
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.617
chem comp atom.pdbx model cartn y ideal: 0.799
chem comp atom.pdbx model cartn z ideal: 1.012
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

N,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: N
chem comp atom.comp id: ABB
chem comp atom.alt atom id: N
chem comp atom.charge: 0
chem comp atom.model cartn x: 43.870
chem comp atom.model cartn y: 22.476
chem comp atom.model cartn z: 49.565
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: N
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.162
chem comp atom.pdbx model cartn y ideal: -0.872
chem comp atom.pdbx model cartn z ideal: 1.098
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

CA,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: CA
chem comp atom.comp id: ABB
chem comp atom.alt atom id: CA
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.950
chem comp atom.model cartn y: 21.758
chem comp atom.model cartn z: 48.784
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CA
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.350
chem comp atom.pdbx model cartn y ideal: -0.554
chem comp atom.pdbx model cartn z ideal: -0.236
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: S
chem comp atom.type symbol: C

CB,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: CB
chem comp atom.comp id: ABB
chem comp atom.alt atom id: CB
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.951
chem comp atom.model cartn y: 20.281
chem comp atom.model cartn z: 49.323
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CB
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.824
chem comp atom.pdbx model cartn y ideal: -0.953
chem comp atom.pdbx model cartn z ideal: -0.324
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CG,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: CG
chem comp atom.comp id: ABB
chem comp atom.alt atom id: CG
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.209
chem comp atom.model cartn y: 20.325
chem comp atom.model cartn z: 50.832
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CG
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.625
chem comp atom.pdbx model cartn y ideal: -0.182
chem comp atom.pdbx model cartn z ideal: 0.726
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

CD,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: CD
chem comp atom.comp id: ABB
chem comp atom.alt atom id: CD
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.213
chem comp atom.model cartn y: 18.973
chem comp atom.model cartn z: 51.478
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CD
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.099
chem comp atom.pdbx model cartn y ideal: -0.581
chem comp atom.pdbx model cartn z ideal: 0.638
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

NE,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: NE
chem comp atom.comp id: ABB
chem comp atom.alt atom id: NE
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.473
chem comp atom.model cartn y: 19.164
chem comp atom.model cartn z: 52.921
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: NE
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.866
chem comp atom.pdbx model cartn y ideal: 0.157
chem comp atom.pdbx model cartn z ideal: 1.644
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

CZ,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: CZ
chem comp atom.comp id: ABB
chem comp atom.alt atom id: CZ
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.630
chem comp atom.model cartn y: 17.997
chem comp atom.model cartn z: 53.833
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: CZ
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.223
chem comp atom.pdbx model cartn y ideal: -0.037
chem comp atom.pdbx model cartn z ideal: 1.755
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

NH1,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: NH1
chem comp atom.comp id: ABB
chem comp atom.alt atom id: NH1
chem comp atom.charge: 0
chem comp atom.model cartn x: 46.285
chem comp atom.model cartn y: 18.290
chem comp atom.model cartn z: 55.137
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: NH1
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.826
chem comp atom.pdbx model cartn y ideal: -0.879
chem comp atom.pdbx model cartn z ideal: 0.964
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

NH2,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: NH2
chem comp atom.comp id: ABB
chem comp atom.alt atom id: NH2
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.472
chem comp atom.model cartn y: 16.820
chem comp atom.model cartn z: 53.035
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: NH2
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.942
chem comp atom.pdbx model cartn y ideal: 0.655
chem comp atom.pdbx model cartn z ideal: 2.699
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

O,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: O
chem comp atom.comp id: ABB
chem comp atom.alt atom id: O
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.798
chem comp atom.model cartn y: 21.024
chem comp atom.model cartn z: 46.611
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.923
chem comp atom.pdbx model cartn y ideal: -2.390
chem comp atom.pdbx model cartn z ideal: -0.995
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

N5,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: N5
chem comp atom.comp id: ABB
chem comp atom.alt atom id: N5
chem comp atom.charge: 0
chem comp atom.model cartn x: 43.547
chem comp atom.model cartn y: 24.054
chem comp atom.model cartn z: 46.826
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: N5
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.182
chem comp atom.pdbx model cartn y ideal: 0.394
chem comp atom.pdbx model cartn z ideal: -3.100
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

C5,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C5
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.665
chem comp atom.model cartn y: 23.260
chem comp atom.model cartn z: 46.832
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C5
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.620
chem comp atom.pdbx model cartn y ideal: -0.749
chem comp atom.pdbx model cartn z ideal: -2.617
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

S5,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: S5
chem comp atom.comp id: ABB
chem comp atom.alt atom id: S5
chem comp atom.charge: 0
chem comp atom.model cartn x: 46.050
chem comp atom.model cartn y: 24.125
chem comp atom.model cartn z: 46.289
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: S5
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.501
chem comp atom.pdbx model cartn y ideal: -1.436
chem comp atom.pdbx model cartn z ideal: -4.013
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: S

C61,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C61
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C61
chem comp atom.charge: 0
chem comp atom.model cartn x: 43.795
chem comp atom.model cartn y: 25.343
chem comp atom.model cartn z: 46.397
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C61
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.417
chem comp atom.pdbx model cartn y ideal: 0.787
chem comp atom.pdbx model cartn z ideal: -4.354
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C62,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C62
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C62
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.158
chem comp atom.model cartn y: 25.594
chem comp atom.model cartn z: 46.040
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C62
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.188
chem comp atom.pdbx model cartn y ideal: -0.104
chem comp atom.pdbx model cartn z ideal: -5.145
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C63,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C63
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C63
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.559
chem comp atom.model cartn y: 26.877
chem comp atom.model cartn z: 45.582
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C63
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.518
chem comp atom.pdbx model cartn y ideal: 0.165
chem comp atom.pdbx model cartn z ideal: -6.453
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C64,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C64
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C64
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.598
chem comp atom.model cartn y: 27.933
chem comp atom.model cartn z: 45.473
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C64
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.089
chem comp atom.pdbx model cartn y ideal: 1.343
chem comp atom.pdbx model cartn z ideal: -7.032
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C65,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C65
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C65
chem comp atom.charge: 0
chem comp atom.model cartn x: 43.222
chem comp atom.model cartn y: 27.705
chem comp atom.model cartn z: 45.825
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C65
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.331
chem comp atom.pdbx model cartn y ideal: 2.236
chem comp atom.pdbx model cartn z ideal: -6.283
chem comp atom.pdbx ordinal: 25
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C66,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C66
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C66
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.818
chem comp atom.model cartn y: 26.389
chem comp atom.model cartn z: 46.292
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C66
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.001
chem comp atom.pdbx model cartn y ideal: 1.983
chem comp atom.pdbx model cartn z ideal: -4.991
chem comp atom.pdbx ordinal: 26
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O1,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: O1
chem comp atom.comp id: ABB
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 39.893
chem comp atom.model cartn y: 26.159
chem comp atom.model cartn z: 50.989
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O1
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.463
chem comp atom.pdbx model cartn y ideal: -1.472
chem comp atom.pdbx model cartn z ideal: 5.276
chem comp atom.pdbx ordinal: 27
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C1,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.860
chem comp atom.model cartn y: 24.117
chem comp atom.model cartn z: 53.076
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C1
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.488
chem comp atom.pdbx model cartn y ideal: 1.856
chem comp atom.pdbx model cartn z ideal: 3.954
chem comp atom.pdbx ordinal: 28
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C2,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.445
chem comp atom.model cartn y: 24.625
chem comp atom.model cartn z: 54.473
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C2
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.158
chem comp atom.pdbx model cartn y ideal: 3.032
chem comp atom.pdbx model cartn z ideal: 4.615
chem comp atom.pdbx ordinal: 29
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O2,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: O2
chem comp atom.comp id: ABB
chem comp atom.alt atom id: O2
chem comp atom.charge: 0
chem comp atom.model cartn x: 43.183
chem comp atom.model cartn y: 22.906
chem comp atom.model cartn z: 53.006
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: O2
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.304
chem comp atom.pdbx model cartn y ideal: 1.901
chem comp atom.pdbx model cartn z ideal: 3.691
chem comp atom.pdbx ordinal: 30
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: C
chem comp atom.comp id: ABB
chem comp atom.alt atom id: C
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.694
chem comp atom.model cartn y: 21.773
chem comp atom.model cartn z: 47.267
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.438
chem comp atom.pdbx model cartn y ideal: -1.314
chem comp atom.pdbx model cartn z ideal: -1.271
chem comp atom.pdbx ordinal: 31
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

H541,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: H541
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 1H54
chem comp atom.charge: 0
chem comp atom.model cartn x: 41.485
chem comp atom.model cartn y: 26.279
chem comp atom.model cartn z: 52.816
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H541
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.918
chem comp atom.pdbx model cartn y ideal: 1.027
chem comp atom.pdbx model cartn z ideal: 4.865
chem comp atom.pdbx ordinal: 32
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H542,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: H542
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 2H54
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.726
chem comp atom.model cartn y: 27.095
chem comp atom.model cartn z: 52.006
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H542
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.233
chem comp atom.pdbx model cartn y ideal: 0.983
chem comp atom.pdbx model cartn z ideal: 3.103
chem comp atom.pdbx ordinal: 33
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HC53,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HC53
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HC53
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.144
chem comp atom.model cartn y: 23.282
chem comp atom.model cartn z: 51.068
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HC53
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.883
chem comp atom.pdbx model cartn y ideal: -0.884
chem comp atom.pdbx model cartn z ideal: 3.619
chem comp atom.pdbx ordinal: 34
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H521,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: H521
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 1H52
chem comp atom.charge: 0
chem comp atom.model cartn x: 41.973
chem comp atom.model cartn y: 25.197
chem comp atom.model cartn z: 48.862
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H521
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.511
chem comp atom.pdbx model cartn y ideal: -2.474
chem comp atom.pdbx model cartn z ideal: 3.107
chem comp atom.pdbx ordinal: 35
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H522,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: H522
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 2H52
chem comp atom.charge: 0
chem comp atom.model cartn x: 40.721
chem comp atom.model cartn y: 24.383
chem comp atom.model cartn z: 49.610
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H522
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.308
chem comp atom.pdbx model cartn y ideal: -1.401
chem comp atom.pdbx model cartn z ideal: 1.909
chem comp atom.pdbx ordinal: 36
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HC51,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HC51
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HC51
chem comp atom.charge: 0
chem comp atom.model cartn x: 41.460
chem comp atom.model cartn y: 27.111
chem comp atom.model cartn z: 50.029
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HC51
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.859
chem comp atom.pdbx model cartn y ideal: -1.247
chem comp atom.pdbx model cartn z ideal: 3.745
chem comp atom.pdbx ordinal: 37
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: H
chem comp atom.comp id: ABB
chem comp atom.alt atom id: H
chem comp atom.charge: 0
chem comp atom.model cartn x: 43.071
chem comp atom.model cartn y: 21.920
chem comp atom.model cartn z: 49.870
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.209
chem comp atom.pdbx model cartn y ideal: -1.617
chem comp atom.pdbx model cartn z ideal: 1.596
chem comp atom.pdbx ordinal: 38
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HCA,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HCA
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HCA
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.932
chem comp atom.model cartn y: 22.266
chem comp atom.model cartn z: 48.926
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HCA
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.251
chem comp atom.pdbx model cartn y ideal: 0.515
chem comp atom.pdbx model cartn z ideal: -0.417
chem comp atom.pdbx ordinal: 39
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HCB1,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HCB1
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 1HCB
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.019
chem comp atom.model cartn y: 19.726
chem comp atom.model cartn z: 49.061
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HCB1
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.922
chem comp atom.pdbx model cartn y ideal: -2.023
chem comp atom.pdbx model cartn z ideal: -0.143
chem comp atom.pdbx ordinal: 40
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HCB2,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HCB2
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 2HCB
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.672
chem comp atom.model cartn y: 19.625
chem comp atom.model cartn z: 48.781
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HCB2
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.206
chem comp atom.pdbx model cartn y ideal: -0.716
chem comp atom.pdbx model cartn z ideal: -1.317
chem comp atom.pdbx ordinal: 41
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HCG1,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HCG1
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 1HCG
chem comp atom.charge: 0
chem comp atom.model cartn x: 46.155
chem comp atom.model cartn y: 20.871
chem comp atom.model cartn z: 51.054
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HCG1
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.527
chem comp atom.pdbx model cartn y ideal: 0.887
chem comp atom.pdbx model cartn z ideal: 0.545
chem comp atom.pdbx ordinal: 42
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HCG2,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HCG2
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 2HCG
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.480
chem comp atom.model cartn y: 21.001
chem comp atom.model cartn z: 51.337
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HCG2
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.243
chem comp atom.pdbx model cartn y ideal: -0.419
chem comp atom.pdbx model cartn z ideal: 1.720
chem comp atom.pdbx ordinal: 43
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HCD1,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HCD1
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 1HCD
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.280
chem comp atom.model cartn y: 18.395
chem comp atom.model cartn z: 51.278
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HCD1
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.198
chem comp atom.pdbx model cartn y ideal: -1.651
chem comp atom.pdbx model cartn z ideal: 0.819
chem comp atom.pdbx ordinal: 44
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HCD2,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HCD2
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 2HCD
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.929
chem comp atom.model cartn y: 18.266
chem comp atom.model cartn z: 50.998
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HCD2
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.481
chem comp atom.pdbx model cartn y ideal: -0.344
chem comp atom.pdbx model cartn z ideal: -0.354
chem comp atom.pdbx ordinal: 45
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HNE,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HNE
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HNE
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.739
chem comp atom.model cartn y: 19.764
chem comp atom.model cartn z: 53.298
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HNE
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 4.417
chem comp atom.pdbx model cartn y ideal: 0.783
chem comp atom.pdbx model cartn z ideal: 2.233
chem comp atom.pdbx ordinal: 46
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HH1,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HH1
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HH1
chem comp atom.charge: 0
chem comp atom.model cartn x: 46.683
chem comp atom.model cartn y: 18.001
chem comp atom.model cartn z: 54.243
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HH1
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.783
chem comp atom.pdbx model cartn y ideal: -1.017
chem comp atom.pdbx model cartn z ideal: 1.041
chem comp atom.pdbx ordinal: 47
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HH21,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HH21
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 1HH2
chem comp atom.charge: 0
chem comp atom.model cartn x: 45.579
chem comp atom.model cartn y: 16.020
chem comp atom.model cartn z: 53.659
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HH21
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 7.899
chem comp atom.pdbx model cartn y ideal: 0.517
chem comp atom.pdbx model cartn z ideal: 2.777
chem comp atom.pdbx ordinal: 48
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HH22,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HH22
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 2HH2
chem comp atom.charge: 0
chem comp atom.model cartn x: 46.102
chem comp atom.model cartn y: 16.790
chem comp atom.model cartn z: 52.234
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HH22
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 6.493
chem comp atom.pdbx model cartn y ideal: 1.281
chem comp atom.pdbx model cartn z ideal: 3.288
chem comp atom.pdbx ordinal: 49
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HC63,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HC63
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HC63
chem comp atom.charge: 0
chem comp atom.model cartn x: 46.613
chem comp atom.model cartn y: 27.052
chem comp atom.model cartn z: 45.311
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HC63
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.106
chem comp atom.pdbx model cartn y ideal: -0.538
chem comp atom.pdbx model cartn z ideal: -7.022
chem comp atom.pdbx ordinal: 50
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HC64,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HC64
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HC64
chem comp atom.charge: 0
chem comp atom.model cartn x: 44.919
chem comp atom.model cartn y: 28.926
chem comp atom.model cartn z: 45.116
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HC64
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.339
chem comp atom.pdbx model cartn y ideal: 1.568
chem comp atom.pdbx model cartn z ideal: -8.058
chem comp atom.pdbx ordinal: 51
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HC65,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HC65
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HC65
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.489
chem comp atom.model cartn y: 28.525
chem comp atom.model cartn z: 45.738
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HC65
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.000
chem comp atom.pdbx model cartn y ideal: 3.156
chem comp atom.pdbx model cartn z ideal: -6.741
chem comp atom.pdbx ordinal: 52
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HC66,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HC66
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HC66
chem comp atom.charge: 0
chem comp atom.model cartn x: 41.769
chem comp atom.model cartn y: 26.184
chem comp atom.model cartn z: 46.566
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HC66
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.591
chem comp atom.pdbx model cartn y ideal: 2.702
chem comp atom.pdbx model cartn z ideal: -4.442
chem comp atom.pdbx ordinal: 53
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HO1,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HO1
chem comp atom.comp id: ABB
chem comp atom.alt atom id: HO1
chem comp atom.charge: 0
chem comp atom.model cartn x: 39.366
chem comp atom.model cartn y: 26.174
chem comp atom.model cartn z: 50.198
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HO1
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -4.050
chem comp atom.pdbx model cartn y ideal: -1.052
chem comp atom.pdbx model cartn z ideal: 5.919
chem comp atom.pdbx ordinal: 54
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HC21,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HC21
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 1HC2
chem comp atom.charge: 0
chem comp atom.model cartn x: 42.393
chem comp atom.model cartn y: 23.945
chem comp atom.model cartn z: 55.355
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HC21
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.426
chem comp atom.pdbx model cartn y ideal: 3.824
chem comp atom.pdbx model cartn z ideal: 4.777
chem comp atom.pdbx ordinal: 55
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HC22,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HC22
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 2HC2
chem comp atom.charge: 0
chem comp atom.model cartn x: 43.113
chem comp atom.model cartn y: 25.477
chem comp atom.model cartn z: 54.738
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HC22
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.957
chem comp atom.pdbx model cartn y ideal: 3.403
chem comp atom.pdbx model cartn z ideal: 3.973
chem comp atom.pdbx ordinal: 56
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

HC23,ABB
type: chem comp atom
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
chem comp atom.atom id: HC23
chem comp atom.comp id: ABB
chem comp atom.alt atom id: 3HC2
chem comp atom.charge: 0
chem comp atom.model cartn x: 41.455
chem comp atom.model cartn y: 25.128
chem comp atom.model cartn z: 54.372
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HC23
chem comp atom.pdbx component comp id: ABB
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.576
chem comp atom.pdbx model cartn y ideal: 2.722
chem comp atom.pdbx model cartn z ideal: 5.572
chem comp atom.pdbx ordinal: 57
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

N1,C54,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C54
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 1
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N1,C53,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C53
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 2
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N1,C1,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: N1
chem comp bond.atom id 2: C1
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C54,C51,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C54
chem comp bond.atom id 2: C51
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C54,H541,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C54
chem comp bond.atom id 2: H541
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 5
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C54,H542,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C54
chem comp bond.atom id 2: H542
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 6
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C53,C52,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C53
chem comp bond.atom id 2: C52
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C53,CP,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C53
chem comp bond.atom id 2: CP
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C53,HC53,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C53
chem comp bond.atom id 2: HC53
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C52,C51,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C52
chem comp bond.atom id 2: C51
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 10
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C52,H521,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C52
chem comp bond.atom id 2: H521
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C52,H522,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C52
chem comp bond.atom id 2: H522
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 12
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C51,O1,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C51
chem comp bond.atom id 2: O1
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 13
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C51,HC51,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C51
chem comp bond.atom id 2: HC51
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CP,OP,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CP
chem comp bond.atom id 2: OP
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CP,N,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CP
chem comp bond.atom id 2: N
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,CA,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: CA
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 17
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

N,H,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,CB,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: CB
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 19
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,C,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: C
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CA,HCA,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CA
chem comp bond.atom id 2: HCA
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 21
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,CG,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: CG
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HCB1,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HCB1
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 23
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CB,HCB2,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CB
chem comp bond.atom id 2: HCB2
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 24
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,CD,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: CD
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 25
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HCG1,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HCG1
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 26
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CG,HCG2,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CG
chem comp bond.atom id 2: HCG2
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 27
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,NE,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: NE
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 28
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,HCD1,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HCD1
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 29
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CD,HCD2,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CD
chem comp bond.atom id 2: HCD2
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 30
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NE,CZ,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: NE
chem comp bond.atom id 2: CZ
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 31
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NE,HNE,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: NE
chem comp bond.atom id 2: HNE
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 32
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

CZ,NH1,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CZ
chem comp bond.atom id 2: NH1
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 33
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

CZ,NH2,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: CZ
chem comp bond.atom id 2: NH2
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 34
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NH1,HH1,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: NH1
chem comp bond.atom id 2: HH1
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 35
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NH2,HH21,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: NH2
chem comp bond.atom id 2: HH21
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 36
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

NH2,HH22,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: NH2
chem comp bond.atom id 2: HH22
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 37
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O,C,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: O
chem comp bond.atom id 2: C
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 38
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

N5,C5,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: N5
chem comp bond.atom id 2: C5
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 39
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

N5,C61,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: N5
chem comp bond.atom id 2: C61
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 40
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,S5,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: S5
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 41
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,C,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 42
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

S5,C62,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: S5
chem comp bond.atom id 2: C62
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 43
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C61,C62,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C61
chem comp bond.atom id 2: C62
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 44
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C61,C66,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C61
chem comp bond.atom id 2: C66
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 45
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C62,C63,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C62
chem comp bond.atom id 2: C63
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 46
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C63,C64,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C63
chem comp bond.atom id 2: C64
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 47
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C63,HC63,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C63
chem comp bond.atom id 2: HC63
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 48
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C64,C65,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C64
chem comp bond.atom id 2: C65
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 49
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C64,HC64,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C64
chem comp bond.atom id 2: HC64
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 50
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C65,C66,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C65
chem comp bond.atom id 2: C66
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 51
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C65,HC65,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C65
chem comp bond.atom id 2: HC65
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 52
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C66,HC66,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C66
chem comp bond.atom id 2: HC66
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 53
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

O1,HO1,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: O1
chem comp bond.atom id 2: HO1
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 54
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,C2,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C2
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 55
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C1,O2,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: O2
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 56
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C2,HC21,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: HC21
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 57
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,HC22,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: HC22
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 58
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2,HC23,ABB
type: chem comp bond
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/ABB/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: HC23
chem comp bond.comp id: ABB
chem comp bond.pdbx aromatic flag: N
chem comp bond.pdbx ordinal: 59
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

Create component,ABB,2002-12-17
type: pdbx chem comp audit
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: ABB
pdbx chem comp audit.date: 2002-12-17
pdbx chem comp audit.processing site: RCSB

Modify descriptor,ABB,2011-06-04
type: pdbx chem comp audit
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp audit.action type: Modify descriptor
pdbx chem comp audit.comp id: ABB
pdbx chem comp audit.date: 2011-06-04
pdbx chem comp audit.processing site: RCSB

ABB,ACDLabs,10.04,SMILES
type: pdbx chem comp descriptor
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: ABB
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 10.04
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: O=C(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2)CCCNC(=[N@H])N)C

ABB,CACTVS,3.341,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: ABB
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccccc3n2

ABB,CACTVS,3.341,SMILES
type: pdbx chem comp descriptor
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: ABB
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.341
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: CC(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CCCNC(N)=N)C(=O)c2sc3ccccc3n2

ABB,OpenEye OEToolkits,1.5.0,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: ABB
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O

ABB,OpenEye OEToolkits,1.5.0,SMILES
type: pdbx chem comp descriptor
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: ABB
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.5.0
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: CC(=O)N1CC(CC1C(=O)NC(CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O

ABB,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: ABB
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChI
pdbx chem comp descriptor.descriptor: InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1

ABB,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: ABB
pdbx chem comp descriptor.program: InChI
pdbx chem comp descriptor.program version: 1.03
pdbx chem comp descriptor.type: InChIKey
pdbx chem comp descriptor.descriptor: VXDAVYUFYPFGDX-SNPRPXQTSA-N

ABB,ACDLabs,10.04,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: ABB
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 10.04
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: (4R)-1-acetyl-N-[(1S)-1-(1,3-benzothiazol-2-ylcarbonyl)-4-carbamimidamidobutyl]-4-hydroxy-L-prolinamide

ABB,OpenEye OEToolkits,1.5.0,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: (2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: ABB
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 1.5.0
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: (2S,4R)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxo-pentan-2-yl]-1-ethanoyl-4-hydroxy-pyrrolidine-2-carboxamide