BioLiP

PDB

BioLiP

PDB CCD ID:

A1H6C

Number of entries in BioLiP:

Chemical formula:

C16 H17 N O4 S2

InChI:

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

InChIKey:

AQONNBBQRNVHRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)SCCC(=O)Oc2ccc(cc2)S(=O)(=O)N
CACTVS 3.385	Cc1ccc(SCCC(=O)Oc2ccc(cc2)[S](N)(=O)=O)cc1

Name:

(4-sulfamoylphenyl) 3-(4-methylphenyl)sulfanylpropanoate;
4-sulfamoylphenyl 3-(p-tolylthio)propanoate

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).