BioLiP

PDB

BioLiP

PDB CCD ID:

J5Z

Number of entries in BioLiP:

Chemical formula:

C13 H10 F3 N5

InChI:

InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3

InChIKey:

LRHHXKBKRNNFRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)C(F)(F)F
CACTVS 3.352	Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3ncnc3n1
ACDLabs 11.02	FC(F)(F)c1ccc(cc1)Nc2cc(nc3ncnn23)C

Name:

5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

ChEMBL:

CHEMBL492529

DrugBank:

DB08008

ZINC:

ZINC000040423124

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).