BioLiP

PDB

BioLiP

PDB CCD ID:

KIW

Number of entries in BioLiP:

Chemical formula:

C15 H12 N2 O6

InChI:

InChI=1S/C15H12N2O6/c18-14(19)10-5-11(15(20)21)7-12(6-10)16-8-9-2-1-3-13(4-9)17(22)23/h1-7,16H,8H2,(H,18,19)(H,20,21)

InChIKey:

OJGIZUUIUXRITB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1cc(NCc2cccc(c2)[N+]([O-])=O)cc(c1)C(O)=O
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)[N+](=O)[O-])CNc2cc(cc(c2)C(=O)O)C(=O)O
ACDLabs 12.01	[O-][N+](=O)c1cccc(c1)CNc2cc(cc(c2)C(=O)O)C(=O)O

Name:

5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid

ZINC:

ZINC000098209078

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).