BioLiP

PDB

BioLiP

PDB CCD ID:

T13

Number of entries in BioLiP:

Chemical formula:

C13 H7 F6 N O3 S

InChI:

InChI=1S/C13H7F6NO3S/c1-23-7-3-2-5(4-6(7)14)20-24(21,22)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,20H,1H3

InChIKey:

ROZCIVXTLACYNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
OpenEye OEToolkits 1.5.0	COc1ccc(cc1F)NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F
ACDLabs 10.04	Fc1cc(ccc1OC)NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F

Name:

2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide

ChEMBL:

CHEMBL79280

DrugBank:

DB16103

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).