BioLiP

PDB

BioLiP

PDB CCD ID:

A1CXE

Number of entries in BioLiP:

Chemical formula:

C9 H7 Cl2 N O2 S

InChI:

InChI=1S/C9H7Cl2NO2S/c10-7-2-1-6(3-8(7)11)12-5-15(14)4-9(12)13/h1-3H,4-5H2/t15-/m1/s1

InChIKey:

DEPGXMLIHZXPHL-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1N2C[S@](=O)CC2=O)Cl)Cl
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1N2CS(=O)CC2=O)Cl)Cl
CACTVS 3.385	Clc1ccc(cc1Cl)N2C[S](=O)CC2=O
CACTVS 3.385	Clc1ccc(cc1Cl)N2C[S@](=O)CC2=O
ACDLabs 14.52	O=S1CC(=O)N(C1)c1cc(Cl)c(Cl)cc1

Name:

(1R)-3-(3,4-dichlorophenyl)-1lambda~4~,3-thiazolidine-1,4-dione

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).