BioLiP

PDB

BioLiP

PDB CCD ID:

PWG

Number of entries in BioLiP:

Chemical formula:

C8 H4 F5 N3

InChI:

InChI=1S/C8H4F5N3/c9-5(10)7-15-14-6-4(8(11,12)13)2-1-3-16(6)7/h1-3,5H

InChIKey:

IXNLNZKUZJOGKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n2c1c(C(F)(F)F)cccn1c(n2)C(F)F
CACTVS 3.385	FC(F)c1nnc2n1cccc2C(F)(F)F
OpenEye OEToolkits 2.0.6	c1cc(c2nnc(n2c1)C(F)F)C(F)(F)F

Name:

3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

ZINC:

ZINC000001406513

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).