2-BENZYL-3-IODOPROPANOIC ACID
type: datablock
datablock name: BIP
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

BIP
type: chem comp
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
chem comp.id: BIP
chem comp.formula: C10 H11 I O2
chem comp.formula weight: 290.098
chem comp.name: 2-BENZYL-3-IODOPROPANOIC ACID
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: 1999-07-08
chem comp.pdbx model coordinates db code: 1BAV
chem comp.pdbx model coordinates missing flag: N
chem comp.pdbx modified date: 2011-06-04
chem comp.pdbx processing site: EBI
chem comp.pdbx release status: REL
chem comp.pdbx type: HETAIN
chem comp.three letter code: BIP
chem comp.type: non-polymer

C1,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C1
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C1
chem comp atom.charge: 0
chem comp atom.model cartn x: 21.160
chem comp atom.model cartn y: 29.448
chem comp atom.model cartn z: 15.144
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.161
chem comp atom.pdbx model cartn y ideal: 0.023
chem comp atom.pdbx model cartn z ideal: 0.778
chem comp atom.pdbx ordinal: 1
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

O1,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: O1
chem comp atom.comp id: BIP
chem comp atom.alt atom id: O1
chem comp atom.charge: 0
chem comp atom.model cartn x: 22.080
chem comp atom.model cartn y: 30.060
chem comp atom.model cartn z: 15.703
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 3.236
chem comp atom.pdbx model cartn y ideal: -0.439
chem comp atom.pdbx model cartn z ideal: 0.480
chem comp atom.pdbx ordinal: 2
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

O2,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: O2
chem comp atom.comp id: BIP
chem comp atom.alt atom id: O2
chem comp atom.charge: 0
chem comp atom.model cartn x: 21.276
chem comp atom.model cartn y: 28.255
chem comp atom.model cartn z: 14.780
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.914
chem comp atom.pdbx model cartn y ideal: 0.387
chem comp atom.pdbx model cartn z ideal: 2.046
chem comp atom.pdbx ordinal: 3
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: O

C2,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C2
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C2
chem comp atom.charge: 0
chem comp atom.model cartn x: 19.820
chem comp atom.model cartn y: 30.191
chem comp atom.model cartn z: 15.016
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.096
chem comp atom.pdbx model cartn y ideal: 0.193
chem comp atom.pdbx model cartn z ideal: -0.274
chem comp atom.pdbx ordinal: 4
chem comp atom.pdbx stereo config: R
chem comp atom.type symbol: C

C3,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C3
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C3
chem comp atom.charge: 0
chem comp atom.model cartn x: 18.632
chem comp atom.model cartn y: 29.217
chem comp atom.model cartn z: 15.004
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: C3
chem comp atom.pdbx component comp id: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.137
chem comp atom.pdbx model cartn y ideal: -0.624
chem comp atom.pdbx model cartn z ideal: 0.110
chem comp atom.pdbx ordinal: 5
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

I,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: I
chem comp atom.comp id: BIP
chem comp atom.alt atom id: I
chem comp atom.charge: 0
chem comp atom.model cartn x: 17.377
chem comp atom.model cartn y: 29.863
chem comp atom.model cartn z: 14.810
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: I
chem comp atom.pdbx component comp id: BIP
chem comp atom.pdbx leaving atom flag: Y
chem comp atom.pdbx model cartn x ideal: -0.892
chem comp atom.pdbx model cartn y ideal: 0.064
chem comp atom.pdbx model cartn z ideal: 2.016
chem comp atom.pdbx ordinal: 6
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: I

C,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C
chem comp atom.charge: 0
chem comp atom.model cartn x: 19.856
chem comp atom.model cartn y: 31.146
chem comp atom.model cartn z: 13.811
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.630
chem comp atom.pdbx model cartn y ideal: -0.293
chem comp atom.pdbx model cartn z ideal: -1.623
chem comp atom.pdbx ordinal: 7
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C1',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C1'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C1'
chem comp atom.charge: 0
chem comp atom.model cartn x: 20.218
chem comp atom.model cartn y: 30.487
chem comp atom.model cartn z: 12.503
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.565
chem comp atom.pdbx model cartn y ideal: -0.123
chem comp atom.pdbx model cartn z ideal: -2.676
chem comp atom.pdbx ordinal: 8
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C2',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C2'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C2'
chem comp atom.charge: 0
chem comp atom.model cartn x: 21.536
chem comp atom.model cartn y: 30.466
chem comp atom.model cartn z: 12.067
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.486
chem comp atom.pdbx model cartn y ideal: 1.054
chem comp atom.pdbx model cartn z ideal: -3.395
chem comp atom.pdbx ordinal: 9
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C3',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C3'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C3'
chem comp atom.charge: 0
chem comp atom.model cartn x: 21.885
chem comp atom.model cartn y: 29.844
chem comp atom.model cartn z: 10.858
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.489
chem comp atom.pdbx model cartn y ideal: 1.210
chem comp atom.pdbx model cartn z ideal: -4.360
chem comp atom.pdbx ordinal: 10
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C4',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C4'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C4'
chem comp atom.charge: 0
chem comp atom.model cartn x: 20.904
chem comp atom.model cartn y: 29.240
chem comp atom.model cartn z: 10.080
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.386
chem comp atom.pdbx model cartn y ideal: 0.188
chem comp atom.pdbx model cartn z ideal: -4.608
chem comp atom.pdbx ordinal: 11
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C5',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C5'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C5'
chem comp atom.charge: 0
chem comp atom.model cartn x: 19.574
chem comp atom.model cartn y: 29.261
chem comp atom.model cartn z: 10.506
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -1.307
chem comp atom.pdbx model cartn y ideal: -0.990
chem comp atom.pdbx model cartn z ideal: -3.890
chem comp atom.pdbx ordinal: 12
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

C6',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: C6'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: C6'
chem comp atom.charge: 0
chem comp atom.model cartn x: 19.239
chem comp atom.model cartn y: 29.881
chem comp atom.model cartn z: 11.709
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: Y
chem comp atom.pdbx component atom id: C6'
chem comp atom.pdbx component comp id: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.327
chem comp atom.pdbx model cartn y ideal: -1.147
chem comp atom.pdbx model cartn z ideal: -2.927
chem comp atom.pdbx ordinal: 13
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: C

HO2,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: HO2
chem comp atom.comp id: BIP
chem comp atom.alt atom id: HO2
chem comp atom.charge: 0
chem comp atom.model cartn x: 20.570
chem comp atom.model cartn y: 27.785
chem comp atom.model cartn z: 14.351
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: HO2
chem comp atom.pdbx component comp id: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.597
chem comp atom.pdbx model cartn y ideal: 0.277
chem comp atom.pdbx model cartn z ideal: 2.722
chem comp atom.pdbx ordinal: 14
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H2
chem comp atom.comp id: BIP
chem comp atom.alt atom id: H2
chem comp atom.charge: 0
chem comp atom.model cartn x: 19.664
chem comp atom.model cartn y: 30.824
chem comp atom.model cartn z: 15.920
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.825
chem comp atom.pdbx model cartn y ideal: 1.246
chem comp atom.pdbx model cartn z ideal: -0.350
chem comp atom.pdbx ordinal: 15
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H31,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H31
chem comp atom.comp id: BIP
chem comp atom.alt atom id: 1H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 18.785
chem comp atom.model cartn y: 28.413
chem comp atom.model cartn z: 14.246
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H31
chem comp atom.pdbx component comp id: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.907
chem comp atom.pdbx model cartn y ideal: -0.501
chem comp atom.pdbx model cartn z ideal: -0.650
chem comp atom.pdbx ordinal: 16
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H32,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H32
chem comp atom.comp id: BIP
chem comp atom.alt atom id: 2H3
chem comp atom.charge: 0
chem comp atom.model cartn x: 18.619
chem comp atom.model cartn y: 28.596
chem comp atom.model cartn z: 15.930
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H32
chem comp atom.pdbx component comp id: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 0.133
chem comp atom.pdbx model cartn y ideal: -1.677
chem comp atom.pdbx model cartn z ideal: 0.186
chem comp atom.pdbx ordinal: 17
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H1,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H1
chem comp atom.comp id: BIP
chem comp atom.alt atom id: 1H
chem comp atom.charge: 0
chem comp atom.model cartn x: 18.887
chem comp atom.model cartn y: 31.689
chem comp atom.model cartn z: 13.717
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 2.509
chem comp atom.pdbx model cartn y ideal: 0.289
chem comp atom.pdbx model cartn z ideal: -1.898
chem comp atom.pdbx ordinal: 18
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2A,BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H2A
chem comp atom.comp id: BIP
chem comp atom.alt atom id: 2H
chem comp atom.charge: 0
chem comp atom.model cartn x: 20.537
chem comp atom.model cartn y: 32.004
chem comp atom.model cartn z: 14.015
chem comp atom.pdbx align: 1
chem comp atom.pdbx aromatic flag: N
chem comp atom.pdbx component atom id: H2A
chem comp atom.pdbx component comp id: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.901
chem comp atom.pdbx model cartn y ideal: -1.346
chem comp atom.pdbx model cartn z ideal: -1.547
chem comp atom.pdbx ordinal: 19
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H2',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H2'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: H2'
chem comp atom.charge: 0
chem comp atom.model cartn x: 22.311
chem comp atom.model cartn y: 30.947
chem comp atom.model cartn z: 12.685
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: 1.187
chem comp atom.pdbx model cartn y ideal: 1.853
chem comp atom.pdbx model cartn z ideal: -3.201
chem comp atom.pdbx ordinal: 20
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H3',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H3'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: H3'
chem comp atom.charge: 0
chem comp atom.model cartn x: 22.934
chem comp atom.model cartn y: 29.829
chem comp atom.model cartn z: 10.518
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.552
chem comp atom.pdbx model cartn y ideal: 2.131
chem comp atom.pdbx model cartn z ideal: -4.921
chem comp atom.pdbx ordinal: 21
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H4',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H4'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: H4'
chem comp atom.charge: 0
chem comp atom.model cartn x: 21.178
chem comp atom.model cartn y: 28.747
chem comp atom.model cartn z: 9.131
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.150
chem comp atom.pdbx model cartn y ideal: 0.310
chem comp atom.pdbx model cartn z ideal: -5.362
chem comp atom.pdbx ordinal: 22
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H5',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H5'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: H5'
chem comp atom.charge: 0
chem comp atom.model cartn x: 18.788
chem comp atom.model cartn y: 28.788
chem comp atom.model cartn z: 9.892
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -2.008
chem comp atom.pdbx model cartn y ideal: -1.788
chem comp atom.pdbx model cartn z ideal: -4.083
chem comp atom.pdbx ordinal: 23
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

H6',BIP
type: chem comp atom
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
chem comp atom.atom id: H6'
chem comp atom.comp id: BIP
chem comp atom.alt atom id: H6'
chem comp atom.charge: 0
chem comp atom.model cartn x: 18.185
chem comp atom.model cartn y: 29.892
chem comp atom.model cartn z: 12.036
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: BIP
chem comp atom.pdbx leaving atom flag: N
chem comp atom.pdbx model cartn x ideal: -0.265
chem comp atom.pdbx model cartn y ideal: -2.068
chem comp atom.pdbx model cartn z ideal: -2.366
chem comp atom.pdbx ordinal: 24
chem comp atom.pdbx stereo config: N
chem comp atom.type symbol: H

C1,O1,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: O1
chem comp bond.comp id: BIP
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

C1,O2,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: O2
chem comp bond.comp id: BIP
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

C1,C2,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C2
chem comp bond.comp id: BIP
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

O2,HO2,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: O2
chem comp bond.atom id 2: HO2
chem comp bond.comp id: BIP
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

C2,C3,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C3
chem comp bond.comp id: BIP
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

C2,C,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C
chem comp bond.comp id: BIP
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,H2,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H2
chem comp bond.comp id: BIP
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

C3,I,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: I
chem comp bond.comp id: BIP
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

C3,H31,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H31
chem comp bond.comp id: BIP
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

C3,H32,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H32
chem comp bond.comp id: BIP
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

C,C1',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: C1'
chem comp bond.comp id: BIP
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

C,H1,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: H1
chem comp bond.comp id: BIP
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

C,H2A,BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C
chem comp bond.atom id 2: H2A
chem comp bond.comp id: BIP
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

C1',C2',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C1'
chem comp bond.atom id 2: C2'
chem comp bond.comp id: BIP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 14
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C1',C6',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C1'
chem comp bond.atom id 2: C6'
chem comp bond.comp id: BIP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 15
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2',C3',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C2'
chem comp bond.atom id 2: C3'
chem comp bond.comp id: BIP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 16
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C2',H2',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C2'
chem comp bond.atom id 2: H2'
chem comp bond.comp id: BIP
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

C3',C4',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C3'
chem comp bond.atom id 2: C4'
chem comp bond.comp id: BIP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 18
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C3',H3',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C3'
chem comp bond.atom id 2: H3'
chem comp bond.comp id: BIP
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

C4',C5',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C4'
chem comp bond.atom id 2: C5'
chem comp bond.comp id: BIP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 20
chem comp bond.pdbx stereo config: N
chem comp bond.value order: sing

C4',H4',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C4'
chem comp bond.atom id 2: H4'
chem comp bond.comp id: BIP
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

C5',C6',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C5'
chem comp bond.atom id 2: C6'
chem comp bond.comp id: BIP
chem comp bond.pdbx aromatic flag: Y
chem comp bond.pdbx ordinal: 22
chem comp bond.pdbx stereo config: N
chem comp bond.value order: doub

C5',H5',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C5'
chem comp bond.atom id 2: H5'
chem comp bond.comp id: BIP
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

C6',H6',BIP
type: chem comp bond
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
reference to chem comp atom: http://rdf.wwpdb.org/cc/BIP/chem_comp_atom/,
chem comp bond.atom id 1: C6'
chem comp bond.atom id 2: H6'
chem comp bond.comp id: BIP
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

Create component,BIP,1999-07-08
type: pdbx chem comp audit
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp audit.action type: Create component
pdbx chem comp audit.comp id: BIP
pdbx chem comp audit.date: 1999-07-08
pdbx chem comp audit.processing site: EBI

Modify descriptor,BIP,2011-06-04
type: pdbx chem comp audit
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp audit.action type: Modify descriptor
pdbx chem comp audit.comp id: BIP
pdbx chem comp audit.date: 2011-06-04
pdbx chem comp audit.processing site: RCSB

BIP,ACDLabs,10.04,SMILES
type: pdbx chem comp descriptor
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BIP
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(O)C(CI)Cc1ccccc1

BIP,CACTVS,3.341,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BIP
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: OC(=O)[C@H](CI)Cc1ccccc1

BIP,CACTVS,3.341,SMILES
type: pdbx chem comp descriptor
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BIP
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: OC(=O)[CH](CI)Cc1ccccc1

BIP,OpenEye OEToolkits,1.5.0,SMILES CANONICAL
type: pdbx chem comp descriptor
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BIP
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: c1ccc(cc1)C[C@@H](CI)C(=O)O

BIP,OpenEye OEToolkits,1.5.0,SMILES
type: pdbx chem comp descriptor
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BIP
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: c1ccc(cc1)CC(CI)C(=O)O

BIP,InChI,1.03,InChI
type: pdbx chem comp descriptor
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BIP
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/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1

BIP,InChI,1.03,InChIKey
type: pdbx chem comp descriptor
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp descriptor.comp id: BIP
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: CRYXPGIJLMKFPX-VIFPVBQESA-N

BIP,ACDLabs,10.04,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: BIP
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: (2R)-2-benzyl-3-iodopropanoic acid

BIP,OpenEye OEToolkits,1.5.0,SYSTEMATIC NAME
type: pdbx chem comp identifier
of datablock: 2-BENZYL-3-IODOPROPANOIC ACID
reference to chem comp: chem comp
pdbx chem comp identifier.comp id: BIP
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: (2R)-2-(iodomethyl)-3-phenyl-propanoic acid