BioLiP

PDB

BioLiP

PDB CCD ID:

WQ5

Number of entries in BioLiP:

Chemical formula:

C15 H17 Cl F4 N2 O3 S

InChI:

InChI=1S/C15H17ClF4N2O3S/c16-8-14(23)21-9-10-3-5-22(6-4-10)26(24,25)11-1-2-12(13(17)7-11)15(18,19)20/h1-2,7,10H,3-6,8-9H2,(H,21,23)

InChIKey:

SZVYGKWJPKHBSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(ccc1C(F)(F)F)[S](=O)(=O)N2CCC(CC2)CNC(=O)CCl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)N2CCC(CC2)CNC(=O)CCl)F)C(F)(F)F

Name:

2-chloranyl-~{N}-[[1-[3-fluoranyl-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]ethanamide

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).