BioLiP

PDB

BioLiP

PDB CCD ID:

O1R

Number of entries in BioLiP:

Chemical formula:

C12 H6 Cl N5

InChI:

InChI=1S/C12H6ClN5/c13-11-2-1-8(5-14)12(17-11)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H

InChIKey:

AFZXKZNWMHCMPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(nc(c1C#N)n2ccc3c2cncn3)Cl
ACDLabs 12.01	N#Cc1ccc(Cl)nc1n1ccc2ncncc21
CACTVS 3.385	Clc1ccc(C#N)c(n1)n2ccc3ncncc23

Name:

(2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile

ChEMBL:

CHEMBL5184056

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).