BioLiP

PDB

BioLiP

PDB CCD ID:

A1IEM

Number of entries in BioLiP:

Chemical formula:

C9 H11 N O4 S2

InChI:

InChI=1S/C9H11NO4S2/c1-14-9(11)6-3-4-7(15-2)8(5-6)16(10,12)13/h3-5H,1-2H3,(H2,10,12,13)

InChIKey:

IYPAKUHNZKJUGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)SC
CACTVS 3.385	COC(=O)c1ccc(SC)c(c1)[S](N)(=O)=O

Name:

methyl 4-methylsulfanyl-3-sulfamoyl-benzoate

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).