BioLiP

PDB

BioLiP

PDB CCD ID:

59L

Number of entries in BioLiP:

Chemical formula:

C15 H12 N2 O6

InChI:

InChI=1S/C15H12N2O6/c1-8-3-2-4-11(15(20)21)13(8)16-12-7-9(17(22)23)5-6-10(12)14(18)19/h2-7,16H,1H3,(H,18,19)(H,20,21)

InChIKey:

LKOWRACJCMMHTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cccc(c1Nc2cc(ccc2C(=O)O)[N+](=O)[O-])C(=O)O
CACTVS 3.385	Cc1cccc(C(O)=O)c1Nc2cc(ccc2C(O)=O)[N+]([O-])=O
ACDLabs 12.01	c1c(c(c(cc1)C)Nc2cc([N+]([O-])=O)ccc2C(O)=O)C(=O)O

Name:

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

ZINC:

ZINC000261306094

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).