BioLiP

PDB

BioLiP

PDB CCD ID:

4K0

Number of entries in BioLiP:

Chemical formula:

C19 H12 N8

InChI:

InChI=1S/C19H12N8/c20-9-12-3-5-13(6-4-12)16-11-23-19-25-24-17(27(19)26-16)8-14-10-22-18-15(14)2-1-7-21-18/h1-7,10-11H,8H2,(H,21,22)

InChIKey:

JJWKCZCBEYPJAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2
OpenEye OEToolkits 1.9.2	c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N
ACDLabs 12.01	N#Cc5ccc(c1nn2c(nnc2nc1)Cc4c3cccnc3nc4)cc5

Name:

4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile

ChEMBL:

CHEMBL2170968

ZINC:

ZINC000095554920

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).