BioLiP

PDB

BioLiP

PDB CCD ID:

521

Number of entries in BioLiP:

Chemical formula:

C12 H9 Cl N2 O3 S2

InChI:

InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)

InChIKey:

LCPRWBWCEGWNKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Clc1c(scc1N2CC(=O)N[S]2(=O)=O)c3ccccc3
ACDLabs 10.04	O=C3NS(=O)(=O)N(c1c(Cl)c(sc1)c2ccccc2)C3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2c(c(cs2)N3CC(=O)NS3(=O)=O)Cl

Name:

5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

ChEMBL:

CHEMBL394484

DrugBank:

DB07134

ZINC:

ZINC000016052256

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).