BioLiP

PDB

BioLiP

PDB CCD ID:

YCZ

Number of entries in BioLiP:

Chemical formula:

C13 H13 F3 N8 O S

InChI:

InChI=1S/C13H13F3N8OS/c1-3-6-26-12-20-18-9-7(4-5-8(24(9)12)13(14,15)16)10(25)17-11-19-21-22-23(11)2/h4-5H,3,6H2,1-2H3,(H,17,19,22,25)

InChIKey:

CNBLWFHDVMAYDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCCSc1nnc2n1c(ccc2C(=O)Nc3nnnn3C)C(F)(F)F

Name:

~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-3-propylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

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).