BioLiP

PDB

BioLiP

PDB CCD ID:

5M0

Number of entries in BioLiP:

Chemical formula:

C8 H9 N O2

InChI:

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

InChIKey:

NBUUUJWWOARGNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(N)c(c1)C(O)=O
OpenEye OEToolkits 1.9.2	Cc1ccc(c(c1)C(=O)O)N
ACDLabs 12.01	O=C(O)c1cc(ccc1N)C

Name:

2-azanyl-5-methyl-benzoic acid;
5-methylanthranilate

ZINC:

ZINC000000152954

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).