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AOD : Summary

Code

AOD

One-letter code

X

Molecule name

5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid
OpenEye OEToolkits 1.6.1 5-bromo-2-[[(1S,3R)-3-carboxycyclohexyl]amino]benzoic acid

Formula

C14 H16 Br N O4

Formal charge

0

Molecular weight

342.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(O)c2c(NC1CC(C(=O)O)CCC1)ccc(Br)c2
SMILES CACTVS 3.352 OC(=O)[CH]1CCC[CH](C1)Nc2ccc(Br)cc2C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Br)C(=O)O)NC2CCCC(C2)C(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)[C@@H]1CCC[C@@H](C1)Nc2ccc(Br)cc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1Br)C(=O)O)N[C@H]2CCC[C@H](C2)C(=O)O

IUPAC InChI

InChI=1S/C14H16BrNO4/c15-9-4-5-12(11(7-9)14(19)20)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18)(H,19,20)/t8-,10+/m1/s1

IUPAC InChI key

RFGYIFBSBOAUHB-SCZZXKLOSA-N
AOD

wwPDB Information

Atom count

36 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned