BioLiP

PDB

BioLiP

PDB CCD ID:

D67

Number of entries in BioLiP:

Chemical formula:

C15 H12 F5 N5

InChI:

InChI=1S/C15H12F5N5/c1-8-7-11(22-10-5-3-9(4-6-10)15(18,19)20)25-13(21-8)23-12(24-25)14(2,16)17/h3-7,22H,1-2H3

InChIKey:

CUCVTDOXQYMYKL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3nc(nc3n1)C(C)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)Nc2cc(nc3nc(nn23)C(F)(F)C)C
OpenEye OEToolkits 1.7.2	Cc1cc(n2c(n1)nc(n2)C(C)(F)F)Nc3ccc(cc3)C(F)(F)F

Name:

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

ChEMBL:

CHEMBL1738786

ZINC:

ZINC000066165954

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).