2-amino-1-(4-bromophenyl)ethanone
type: datablock
datablock name: 47A
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

47A
type: chem comp
of datablock: 2-amino-1-(4-bromophenyl)ethanone
chem comp.id: 47A
chem comp.formula: C8 H8 Br N O
chem comp.formula weight: 214.059
chem comp.name: 2-amino-1-(4-bromophenyl)ethanone
chem comp.pdbx ambiguous flag: N
chem comp.pdbx formal charge: 0
chem comp.pdbx ideal coordinates details: Corina
chem comp.pdbx ideal coordinates missing flag: N
chem comp.pdbx initial date: 2015-02-11
chem comp.pdbx model coordinates db code: 4Y51
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2016-02-26
chem comp.pdbx processing site: EBI
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: 47A
chem comp.type: non-polymer

C4,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: C4
chem comp atom.comp id: 47A
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.777
chem comp atom.model cartn y: 0.494
chem comp atom.model cartn z: 10.476
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C4
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.566
chem comp atom.pdbx model cartn y ideal: -0.187
chem comp atom.pdbx model cartn z ideal: 0.008
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: C5
chem comp atom.comp id: 47A
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: -3.807
chem comp atom.model cartn y: 1.299
chem comp atom.model cartn z: 10.953
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: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.791
chem comp atom.pdbx model cartn y ideal: -1.351
chem comp atom.pdbx model cartn z ideal: 0.004
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C6,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: C6
chem comp atom.comp id: 47A
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.418
chem comp atom.model cartn y: 1.051
chem comp atom.model cartn z: 10.232
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C6
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.034
chem comp atom.pdbx model cartn y ideal: -0.276
chem comp atom.pdbx model cartn z ideal: 0.012
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C7,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: C7
chem comp atom.comp id: 47A
chem comp atom.alt atom id: C4
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.180
chem comp atom.model cartn y: 2.517
chem comp atom.model cartn z: 10.538
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C7
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.866
chem comp atom.pdbx model cartn y ideal: 0.981
chem comp atom.pdbx model cartn z ideal: 0.016
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

BR,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: BR
chem comp atom.comp id: 47A
chem comp atom.alt atom id: BR1
chem comp atom.charge: 0
chem comp atom.model cartn x: -6.996
chem comp atom.model cartn y: -1.301
chem comp atom.model cartn z: 11.304
chem comp atom.pdbx align: 0
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: BR
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -3.087
chem comp atom.pdbx model cartn y ideal: 0.096
chem comp atom.pdbx model cartn z ideal: -0.002
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: BR

C1,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: 47A
chem comp atom.alt atom id: C5
chem comp atom.charge: 0
chem comp atom.model cartn x: -5.290
chem comp atom.model cartn y: -0.563
chem comp atom.model cartn z: 10.933
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C1
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.199
chem comp atom.pdbx model cartn y ideal: -0.019
chem comp atom.pdbx model cartn z ideal: 0.002
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C2,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: 47A
chem comp atom.alt atom id: C6
chem comp atom.charge: 0
chem comp atom.model cartn x: -4.292
chem comp atom.model cartn y: -1.381
chem comp atom.model cartn z: 10.458
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C2
chem comp atom.pdbx component comp id: 47A
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: 1.139
chem comp atom.pdbx model cartn z ideal: -0.005
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C3,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: 47A
chem comp atom.alt atom id: C7
chem comp atom.charge: 0
chem comp atom.model cartn x: -3.037
chem comp atom.model cartn y: -0.851
chem comp atom.model cartn z: 10.230
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C3
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.938
chem comp atom.pdbx model cartn y ideal: 1.063
chem comp atom.pdbx model cartn z ideal: 0.003
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: C
chem comp atom.comp id: 47A
chem comp atom.alt atom id: C8
chem comp atom.charge: 0
chem comp atom.model cartn x: -5.065
chem comp atom.model cartn y: 0.775
chem comp atom.model cartn z: 11.180
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.584
chem comp atom.pdbx model cartn y ideal: -1.260
chem comp atom.pdbx model cartn z ideal: 0.001
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: O
chem comp atom.comp id: 47A
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: -0.512
chem comp atom.model cartn y: 0.353
chem comp atom.model cartn z: 9.809
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: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.576
chem comp atom.pdbx model cartn y ideal: -1.361
chem comp atom.pdbx model cartn z ideal: 0.010
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

N,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: N
chem comp atom.comp id: 47A
chem comp atom.alt atom id: N1
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.125
chem comp atom.model cartn y: 2.895
chem comp atom.model cartn z: 9.959
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: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.291
chem comp atom.pdbx model cartn y ideal: 0.626
chem comp atom.pdbx model cartn z ideal: 0.019
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: N

H1,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: 47A
chem comp atom.alt atom id: H1
chem comp atom.charge: 0
chem comp atom.model cartn x: -3.621
chem comp atom.model cartn y: 2.345
chem comp atom.model cartn z: 11.148
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H1
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.269
chem comp atom.pdbx model cartn y ideal: -2.320
chem comp atom.pdbx model cartn z ideal: 0.003
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: 47A
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.166
chem comp atom.model cartn y: 2.674
chem comp atom.model cartn z: 11.627
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.640
chem comp atom.pdbx model cartn y ideal: 1.569
chem comp atom.pdbx model cartn z ideal: -0.873
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: H3
chem comp atom.comp id: 47A
chem comp atom.alt atom id: H3
chem comp atom.charge: 0
chem comp atom.model cartn x: -1.978
chem comp atom.model cartn y: 3.127
chem comp atom.model cartn z: 10.090
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H3
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.635
chem comp atom.pdbx model cartn y ideal: 1.566
chem comp atom.pdbx model cartn z ideal: 0.907
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: H4
chem comp atom.comp id: 47A
chem comp atom.alt atom id: H4
chem comp atom.charge: 0
chem comp atom.model cartn x: -4.487
chem comp atom.model cartn y: -2.426
chem comp atom.model cartn z: 10.265
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H4
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.925
chem comp atom.pdbx model cartn y ideal: 2.103
chem comp atom.pdbx model cartn z ideal: -0.005
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: H5
chem comp atom.comp id: 47A
chem comp atom.alt atom id: H5
chem comp atom.charge: 0
chem comp atom.model cartn x: -2.248
chem comp atom.model cartn y: -1.488
chem comp atom.model cartn z: 9.857
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H5
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.530
chem comp atom.pdbx model cartn y ideal: 1.967
chem comp atom.pdbx model cartn z ideal: 0.007
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: H6
chem comp atom.comp id: 47A
chem comp atom.alt atom id: H6
chem comp atom.charge: 0
chem comp atom.model cartn x: -5.862
chem comp atom.model cartn y: 1.405
chem comp atom.model cartn z: 11.546
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H6
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.184
chem comp atom.pdbx model cartn y ideal: -2.158
chem comp atom.pdbx model cartn z ideal: -0.002
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H7,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: H7
chem comp atom.comp id: 47A
chem comp atom.alt atom id: H7
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.307
chem comp atom.model cartn y: 3.860
chem comp atom.model cartn z: 10.147
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H7
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.516
chem comp atom.pdbx model cartn y ideal: 0.029
chem comp atom.pdbx model cartn z ideal: -0.763
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H8,47A
type: chem comp atom
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
chem comp atom.atom id: H8
chem comp atom.comp id: 47A
chem comp atom.alt atom id: H8
chem comp atom.charge: 0
chem comp atom.model cartn x: 0.846
chem comp atom.model cartn y: 2.334
chem comp atom.model cartn z: 10.367
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H8
chem comp atom.pdbx component comp id: 47A
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 5.870
chem comp atom.pdbx model cartn y ideal: 1.452
chem comp atom.pdbx model cartn z ideal: 0.022
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

O,C6,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: O
chem comp bond.atom id 2: C6
chem comp bond.comp id: 47A
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: doub

N,C7,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: C7
chem comp bond.comp id: 47A
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

C3,C2,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C2
chem comp bond.comp id: 47A
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 3
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C3,C4,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C4
chem comp bond.comp id: 47A
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 4
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C6,C4,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C4
chem comp bond.comp id: 47A
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

C6,C7,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C7
chem comp bond.comp id: 47A
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

C2,C1,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C1
chem comp bond.comp id: 47A
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 7
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4,C5,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C5
chem comp bond.comp id: 47A
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 8
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C1,C,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C
chem comp bond.comp id: 47A
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 9
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C1,BR,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: BR
chem comp bond.comp id: 47A
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

C5,C,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C
chem comp bond.comp id: 47A
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 11
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C5,H1,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H1
chem comp bond.comp id: 47A
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

C7,H2,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H2
chem comp bond.comp id: 47A
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

C7,H3,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H3
chem comp bond.comp id: 47A
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

C2,H4,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H4
chem comp bond.comp id: 47A
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: sing

C3,H5,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H5
chem comp bond.comp id: 47A
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

C,H6,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: H6
chem comp bond.comp id: 47A
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,H7,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H7
chem comp bond.comp id: 47A
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

N,H8,47A
type: chem comp bond
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/47A/chem_comp_atom/,
chem comp bond.atom id 1: N
chem comp bond.atom id 2: H8
chem comp bond.comp id: 47A
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

Create component,47A,2015-02-11
type: pdbx chem comp audit
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: 47A
pdbx chem comp audit.date: 2015-02-11
pdbx chem comp audit.processing site: EBI

Initial release,47A,2016-03-02
type: pdbx chem comp audit
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp audit.action type: Initial release
pdbx chem comp audit.comp id: 47A
pdbx chem comp audit.date: 2016-03-02
pdbx chem comp audit.processing site: RCSB

47A,ACDLabs,12.01,SMILES
type: pdbx chem comp descriptor
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 47A
pdbx chem comp descriptor.program: ACDLabs
pdbx chem comp descriptor.program version: 12.01
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: O=C(c1ccc(Br)cc1)CN

47A,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 47A
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/C8H8BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2

47A,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 47A
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: ZQFATRVLQKIVTH-UHFFFAOYSA-N

47A,CACTVS,3.385,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 47A
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: NCC(=O)c1ccc(Br)cc1

47A,CACTVS,3.385,SMILES
type: pdbx chem comp descriptor
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 47A
pdbx chem comp descriptor.program: CACTVS
pdbx chem comp descriptor.program version: 3.385
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: NCC(=O)c1ccc(Br)cc1

47A,OpenEye OEToolkits,1.9.2,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 47A
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.9.2
pdbx chem comp descriptor.type: SMILES_CANONICAL
pdbx chem comp descriptor.descriptor: c1cc(ccc1C(=O)CN)Br

47A,OpenEye OEToolkits,1.9.2,SMILES
type: pdbx chem comp descriptor
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: 47A
pdbx chem comp descriptor.program: OpenEye OEToolkits
pdbx chem comp descriptor.program version: 1.9.2
pdbx chem comp descriptor.type: SMILES
pdbx chem comp descriptor.descriptor: c1cc(ccc1C(=O)CN)Br

47A,ACDLabs,12.01,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 47A
pdbx chem comp identifier.program: ACDLabs
pdbx chem comp identifier.program version: 12.01
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 2-amino-1-(4-bromophenyl)ethanone

47A,OpenEye OEToolkits,1.9.2,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 2-amino-1-(4-bromophenyl)ethanone
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: 47A
pdbx chem comp identifier.program: OpenEye OEToolkits
pdbx chem comp identifier.program version: 1.9.2
pdbx chem comp identifier.type: SYSTEMATIC NAME
pdbx chem comp identifier.identifier: 2-azanyl-1-(4-bromophenyl)ethanone