BioLiP

PDB

BioLiP

PDB CCD ID:

OQW

Number of entries in BioLiP:

Chemical formula:

C14 H19 F3 N2 O2 S

InChI:

InChI=1S/C14H19F3N2O2S/c15-10-8-11(16)13(14(12(10)17)22(18,20)21)19-9-6-4-2-1-3-5-7-9/h8-9,19H,1-7H2,(H2,18,20,21)

InChIKey:

CRSVSKVDNXYYQV-UHFFFAOYSA-N

SMILES:

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

Name:

2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide;
2-(cyclooctylamino)-3,5,6-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).