BioLiP

PDB

BioLiP

PDB CCD ID:

Y5O

Number of entries in BioLiP:

Chemical formula:

C13 H7 Cl N4 O3

InChI:

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

InChIKey:

GGFOYRUYCGALNH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc2)C#N
ACDLabs 12.01	N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)cn1
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(nc2)C#N)Cl

Name:

2-chloro-N-(6-cyanopyridin-3-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).