BioLiP

PDB

BioLiP

PDB CCD ID:

VV8

Number of entries in BioLiP:

Chemical formula:

C16 H23 F3 N2 O4 S2

InChI:

InChI=1S/C16H23F3N2O4S2/c1-2-26(22,23)16-12(18)11(17)15(27(20,24)25)13(19)14(16)21-10-8-6-4-3-5-7-9-10/h10,21H,2-9H2,1H3,(H2,20,24,25)

InChIKey:

JATZJQNOFRECGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)NC2CCCCCCC2
CACTVS 3.385	CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1NC2CCCCCCC2)[S](N)(=O)=O

Name:

3-(cyclooctylamino)-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide

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).