BioLiP

PDB

BioLiP

PDB CCD ID:

Y62

Number of entries in BioLiP:

Chemical formula:

C13 H7 Cl N4 O3

InChI:

InChI=1S/C13H7ClN4O3/c14-11-3-2-9(18(20)21)5-10(11)13(19)17-12-4-1-8(6-15)7-16-12/h1-5,7H,(H,16,17,19)

InChIKey:

WLQNMMZWQLFUOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(cn2)C#N)Cl
CACTVS 3.385	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(cn2)C#N

Name:

2-chloro-N-(5-cyanopyridin-2-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).