BioLiP

PDB

BioLiP

PDB CCD ID:

BNY

Number of entries in BioLiP:

Chemical formula:

C14 H12 N2 O4

InChI:

InChI=1S/C14H12N2O4/c1-9-11(7-4-8-13(9)16(19)20)15-12-6-3-2-5-10(12)14(17)18/h2-8,15H,1H3,(H,17,18)

InChIKey:

HDSHJLYBOCCRCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c2ccccc2Nc1c(c(N(=O)=O)ccc1)C)O
OpenEye OEToolkits 2.0.6	Cc1c(cccc1N(=O)=O)Nc2ccccc2C(=O)O
CACTVS 3.385	Cc1c(Nc2ccccc2C(O)=O)cccc1[N](=O)=O

Name:

2-[(2-methyl-3-nitrophenyl)amino]benzoic acid

ZINC:

ZINC000196037160

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).