BioLiP

PDB

BioLiP

PDB CCD ID:

GGK

Number of entries in BioLiP:

Chemical formula:

C13 H15 F3 N2 O4 S2

InChI:

InChI=1S/C13H15F3N2O4S2/c1-23(19,20)17-9-2-3-11-4-6-12(7-5-11)24(21,22)18-10-8-13(14,15)16/h4-7,17-18H,8-10H2,1H3

InChIKey:

KTWYMVDMYCUUFA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)NCC#Cc1ccc(cc1)[S](=O)(=O)NCCC(F)(F)F
OpenEye OEToolkits 2.0.6	CS(=O)(=O)NCC#Cc1ccc(cc1)S(=O)(=O)NCCC(F)(F)F

Name:

4-[3-(methylsulfonylamino)prop-1-ynyl]-~{N}-[3,3,3-tris(fluoranyl)propyl]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).