BioLiP

PDB

BioLiP

PDB CCD ID:

636

Number of entries in BioLiP:

Chemical formula:

C16 H15 N O4

InChI:

InChI=1S/C16H15NO4/c1-9-6-7-11(15(18)19)13(8-9)17-14-10(2)4-3-5-12(14)16(20)21/h3-8,17H,1-2H3,(H,18,19)(H,20,21)

InChIKey:

AQDGEUMMMQRBPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(c(c1)Nc2c(cccc2C(=O)O)C)C(=O)O
CACTVS 3.370	Cc1ccc(C(O)=O)c(Nc2c(C)cccc2C(O)=O)c1
ACDLabs 12.01	O=C(O)c2c(Nc1c(cccc1C(=O)O)C)cc(cc2)C

Name:

2-[(2-carboxy-5-methylphenyl)amino]-3-methylbenzoic acid

ChEMBL:

CHEMBL4516463

ZINC:

ZINC000034461226

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).