BioLiP

PDB

BioLiP

PDB CCD ID:

A1L59

Number of entries in BioLiP:

Chemical formula:

C15 H15 F3 N6 O4 S

InChI:

InChI=1S/C15H15F3N6O4S/c1-7(2)29(26,27)6-11-21-22-12-9(4-5-10(24(11)12)15(16,17)18)13(25)19-14-23-20-8(3)28-14/h4-5,7H,6H2,1-3H3,(H,19,23,25)

InChIKey:

ODXFUPRPCAYZLK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[S](=O)(=O)Cc1nnc2n1c(ccc2C(=O)Nc3oc(C)nn3)C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1nnc(o1)NC(=O)c2ccc(n3c2nnc3CS(=O)(=O)C(C)C)C(F)(F)F

Name:

iptriazopyrid;
~{N}-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(propan-2-ylsulfonylmethyl)-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).