BioLiP

PDB

BioLiP

PDB CCD ID:

A1AOP

Number of entries in BioLiP:

Chemical formula:

C21 H17 F N2 O4 S3

InChI:

InChI=1S/C21H17FN2O4S3/c1-13-17-12-16(22)4-6-19(17)29-21(13)31(27,28)24-18-5-3-15(11-20(18)30(2,25)26)14-7-9-23-10-8-14/h3-12,24H,1-2H3

InChIKey:

XLVCHEKKOPQXJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3[S](C)(=O)=O)c4ccncc4
ACDLabs 12.01	CS(=O)(=O)c1cc(ccc1NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1ccncc1
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(=O)C)c4ccncc4)F

Name:

5-fluoro-N-[2-(methanesulfonyl)-4-(pyridin-4-yl)phenyl]-3-methyl-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).