Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

PAB : Summary

Code

PAB

One-letter code

X

Molecule name

4-AMINOBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-aminobenzoic acid
OpenEye OEToolkits 1.5.0 4-aminobenzoic acid

Formula

C7 H7 N O2

Formal charge

0

Molecular weight

137.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(N)cc1
SMILES CACTVS 3.341 Nc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)O)N
Canonical SMILES CACTVS 3.341 Nc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)O)N

IUPAC InChI

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

IUPAC InChI key

ALYNCZNDIQEVRV-UHFFFAOYSA-N
PAB

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

2011-06-04

Status

Released

Obsoleted

Not Assigned