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.

3M0 : Summary

Code

3M0

One-letter code

X

Molecule name

2-azanyl-3-methyl-benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-3-methylbenzoic acid
OpenEye OEToolkits 1.9.2 2-azanyl-3-methyl-benzoic acid

Formula

C8 H9 N O2

Formal charge

0

Molecular weight

151.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cccc(c1N)C
SMILES CACTVS 3.385 Cc1cccc(C(O)=O)c1N
SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1N)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1cccc(C(O)=O)c1N
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cccc(c1N)C(=O)O

IUPAC InChI

InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

IUPAC InChI key

WNAJXPYVTFYEST-UHFFFAOYSA-N
3M0

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-06

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned