BioLiP

PDB

BioLiP

PDB CCD ID:

F47

Number of entries in BioLiP:

Chemical formula:

C17 H12 F N5 O

InChI:

InChI=1S/C17H12FN5O/c18-13-5-3-12(4-6-13)15-10-19-17-21-20-16(23(17)22-15)9-11-1-7-14(24)8-2-11/h1-8,10,24H,9H2

InChIKey:

NBRHZLRAQNRJSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(ccc1Cc2nnc3n2nc(cn3)c4ccc(cc4)F)O
ACDLabs 12.01	Fc4ccc(c1nn2c(nnc2nc1)Cc3ccc(O)cc3)cc4
CACTVS 3.385	Oc1ccc(Cc2nnc3ncc(nn23)c4ccc(F)cc4)cc1

Name:

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

ChEMBL:

CHEMBL2170957

ZINC:

ZINC000006745205

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).