BioLiP

PDB

BioLiP

PDB CCD ID:

V23

Number of entries in BioLiP:

Chemical formula:

C8 H6 F3 N3 O

InChI:

InChI=1S/C8H6F3N3O/c1-4-2-5-12-7(8(9,10)11)13-14(5)6(15)3-4/h2-3H,1H3,(H,12,13)

InChIKey:

DSCVNBORKMEUBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CC(=O)N2NC(=NC2=C1)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC1=CC(=O)N2C(=C1)N=C(N2)C(F)(F)F

Name:

7-methyl-2-(trifluoromethyl)-3~{H}-[1,2,4]triazolo[1,5-a]pyridin-5-one

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).