BioLiP

PDB

BioLiP

PDB CCD ID:

A1EWW

Number of entries in BioLiP:

Chemical formula:

C15 H13 F3 N4 O2 S

InChI:

InChI=1S/C15H13F3N4O2S/c1-3-25(23,24)11-5-4-6-19-12(11)14-21-10-7-9(15(16,17)18)8-20-13(10)22(14)2/h4-8H,3H2,1-2H3

InChIKey:

AVOKNZWKPLQRGP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)c1cccnc1c2nc3cc(cnc3n2C)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)c1cccnc1c2nc3cc(cnc3n2C)C(F)(F)F

Name:

2-(3-ethylsulfonylpyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

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).