BioLiP

PDB

BioLiP

PDB CCD ID:

WHO

Number of entries in BioLiP:

Chemical formula:

C14 H13 F3 N6 O2 S

InChI:

InChI=1S/C14H13F3N6O2S/c1-3-26-6-10-20-21-11-8(4-5-9(23(10)11)14(15,16)17)12(24)18-13-22-19-7(2)25-13/h4-5H,3,6H2,1-2H3,(H,18,22,24)

InChIKey:

HCPJQSRDQCYJQJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCSCc1nnc2n1c(ccc2C(=O)Nc3nnc(o3)C)C(F)(F)F
CACTVS 3.385	CCSCc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)C(F)(F)F

Name:

3-(ethylsulfanylmethyl)-~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-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).