Chemical Components in the PDB

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BE2 : Summary

Code

BE2

One-letter code

X

Molecule name

2-AMINOBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-aminobenzoic acid
OpenEye OEToolkits 1.5.0 2-aminobenzoic acid

Formula

C7 H7 N O2

Formal charge

0

Molecular weight

137.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccccc1N
SMILES CACTVS 3.341 Nc1ccccc1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)N
Canonical SMILES CACTVS 3.341 Nc1ccccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)N

IUPAC InChI

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

IUPAC InChI key

RWZYAGGXGHYGMB-UHFFFAOYSA-N
BE2

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

HETAIN

Is modified

Yes

Standard parent

UNK

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned