BioLiP

PDB

BioLiP

PDB CCD ID:

Y5T

Number of entries in BioLiP:

Chemical formula:

C13 H10 Cl N3 O3

InChI:

InChI=1S/C13H10ClN3O3/c1-8-6-9(4-5-15-8)16-13(18)11-7-10(17(19)20)2-3-12(11)14/h2-7H,1H3,(H,15,16,18)

InChIKey:

SQONBECQQLGCLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01 CACTVS 3.385	Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1
OpenEye OEToolkits 2.0.7	Cc1cc(ccn1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-]

Name:

2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide

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).