BioLiP

PDB

BioLiP

PDB CCD ID:

O6Q

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl2 N2 O3 S

InChI:

InChI=1S/C9H8Cl2N2O3S/c10-7-2-1-6(3-8(7)11)4-13-5-9(14)12-17(13,15)16/h1-3H,4-5H2,(H,12,14)

InChIKey:

YGRAWJOPHDOUHR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(CN2CC(=O)N[S]2(=O)=O)cc1Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CN2CC(=O)NS2(=O)=O)Cl)Cl
ACDLabs 12.01	O=C1CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1

Name:

5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione

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).