BioLiP

PDB

BioLiP

PDB CCD ID:

A1AX9

Number of entries in BioLiP:

Chemical formula:

C10 H7 N3

InChI:

InChI=1S/C10H7N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H

InChIKey:

KLZKYUMVLIQOFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N#Cc1cccc(c1)n2cccn2
ACDLabs 12.01	N#Cc1cccc(c1)n1cccn1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)n2cccn2)C#N

Name:

(3M)-3-(1H-pyrazol-1-yl)benzonitrile

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).