BioLiP

PDB

BioLiP

PDB CCD ID:

6XE

Number of entries in BioLiP:

Chemical formula:

C20 H13 F N6

InChI:

InChI=1S/C20H13FN6/c21-16-6-4-14(5-7-16)18-12-23-20-25-24-19(27(20)26-18)11-13-3-8-17-15(10-13)2-1-9-22-17/h1-10,12H,11H2

InChIKey:

KKIVWQQSFDGQSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2
ACDLabs 12.01	Fc5ccc(c1nn2c(nnc2nc1)Cc4cc3cccnc3cc4)cc5
OpenEye OEToolkits 1.9.2	c1cc2cc(ccc2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)F

Name:

6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

ChEMBL:

CHEMBL2170967

ZINC:

ZINC000095555509

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).