BioLiP

PDB

BioLiP

PDB CCD ID:

78Z

Number of entries in BioLiP:

Chemical formula:

C14 H11 F5 N6

InChI:

InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3

InChIKey:

HDLFZCDEGAWEFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(Nc2ccc(nc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
ACDLabs 12.01	Cc1cc(n2c(n1)nc(C(C)(F)F)n2)Nc3ccc(C(F)(F)F)nc3
OpenEye OEToolkits 2.0.6	Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(nc3)C(F)(F)F

Name:

2-(1,1-difluoroethyl)-5-methyl-N-[6-(trifluoromethyl)pyridin-3-yl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

ChEMBL:

CHEMBL4557830

ZINC:

ZINC000584905020

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).