Chemical Components in the PDB

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GAB : Summary

Code

GAB

One-letter code

X

Molecule name

3-AMINOBENZOIC ACID

Synonyms

GABACULINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-aminobenzoic acid
OpenEye OEToolkits 1.5.0 3-aminobenzoic acid

Formula

C7 H7 N O2

Formal charge

0

Molecular weight

137.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cc(N)ccc1
SMILES CACTVS 3.341 Nc1cccc(c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N)C(=O)O
Canonical SMILES CACTVS 3.341 Nc1cccc(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N)C(=O)O

IUPAC InChI

InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)

IUPAC InChI key

XFDUHJPVQKIXHO-UHFFFAOYSA-N
GAB

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned