BioLiP

PDB

BioLiP

PDB CCD ID:

A1BLZ

Number of entries in BioLiP:

Chemical formula:

C19 H18 F6 N2 O3 S2

InChI:

InChI=1S/C19H18F6N2O3S2/c1-17(2,32(29,30)15-8-7-12(11-27-15)18(20,21)22)16(28)26-9-10-31-14-6-4-3-5-13(14)19(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)

InChIKey:

LUNHBUGYRUFQHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)S(=O)(=O)c2ccc(cn2)C(F)(F)F
ACDLabs 14.52	O=S(=O)(c1ccc(cn1)C(F)(F)F)C(C)(C)C(=O)NCCSc1ccccc1C(F)(F)F
CACTVS 3.385	CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[S](=O)(=O)c2ccc(cn2)C(F)(F)F

Name:

2-methyl-N-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propanamide

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).