BioLiP

PDB

BioLiP

PDB CCD ID:

A1AOY

Number of entries in BioLiP:

Chemical formula:

C21 H14 F4 N2 O2 S2

InChI:

InChI=1S/C21H14F4N2O2S2/c1-12-16-11-15(22)3-5-19(16)30-20(12)31(28,29)27-18-4-2-14(10-17(18)21(23,24)25)13-6-8-26-9-7-13/h2-11,27H,1H3

InChIKey:

VTFWNNBQXLMOLC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3C(F)(F)F)c4ccncc4)F
ACDLabs 12.01	FC(F)(F)c1cc(ccc1NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1ccncc1

Name:

5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide

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).