BioLiP

PDB

BioLiP

PDB CCD ID:

A1AO9

Number of entries in BioLiP:

Chemical formula:

C18 H16 F N O6 S3

InChI:

InChI=1S/C18H16FNO6S3/c1-10-13-9-12(19)5-7-15(13)27-18(10)29(24,25)20-14-6-4-11(17(21)26-2)8-16(14)28(3,22)23/h4-9,20H,1-3H3

InChIKey:

HQGLOZAWIWWMET-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccc(N[S](=O)(=O)c2sc3ccc(F)cc3c2C)c(c1)[S](C)(=O)=O
ACDLabs 12.01	O=C(OC)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(c1)S(C)(=O)=O
OpenEye OEToolkits 2.0.7	Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(=O)C)C(=O)OC)F

Name:

methyl 4-(5-fluoro-3-methyl-1-benzothiophene-2-sulfonamido)-3-(methanesulfonyl)benzoate

ChEMBL:

CHEMBL129901

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).