Chemical Components in the PDB

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3AB : Summary

Code

3AB

One-letter code

X

Molecule name

3-aminobenzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-aminobenzamide
OpenEye OEToolkits 1.5.0 3-aminobenzamide

Formula

C7 H8 N2 O

Formal charge

0

Molecular weight

136.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc(N)ccc1)N
SMILES CACTVS 3.341 NC(=O)c1cccc(N)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1cccc(N)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N)C(=O)N

IUPAC InChI

InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)

IUPAC InChI key

GSCPDZHWVNUUFI-UHFFFAOYSA-N
3AB

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned