BioLiP

PDB

BioLiP

PDB CCD ID:

A1IEN

Number of entries in BioLiP:

Chemical formula:

C16 H17 N O4 S2

InChI:

InChI=1S/C16H17NO4S2/c1-21-16(18)13-7-8-14(15(11-13)23(17,19)20)22-10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H2,17,19,20)

InChIKey:

DJFWXUDQIPGFCA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCCc2ccccc2
CACTVS 3.385	COC(=O)c1ccc(SCCc2ccccc2)c(c1)[S](N)(=O)=O

Name:

methyl 4-(2-phenylethylsulfanyl)-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).