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BioLiP

PDB CCD ID: 4K0
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2
OpenEye OEToolkits 1.9.2c1cc2c(c[nH]c2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)C#N
ACDLabs 12.01N#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, Peter L 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).

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