BioLiP

PDB

BioLiP

PDB CCD ID:

WPU

Number of entries in BioLiP:

Chemical formula:

C11 H8 Cl2 N2 O2 S

InChI:

InChI=1S/C11H8Cl2N2O2S/c12-6-2-1-5(3-7(6)13)10-15-8(4-18-10)9(16)14-11(15)17/h1-3,8,10H,4H2,(H,14,16,17)/t8-,10-/m1/s1

InChIKey:

ILQMZMXREJZGHA-PSASIEDQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(cc1Cl)[C@H]2SC[C@H]3N2C(=O)NC3=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[C@@H]2N3[C@H](CS2)C(=O)NC3=O)Cl)Cl
CACTVS 3.385	Clc1ccc(cc1Cl)[CH]2SC[CH]3N2C(=O)NC3=O
ACDLabs 12.01	Clc1ccc(cc1Cl)C1SCC2C(=O)NC(=O)N12
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C2N3C(CS2)C(=O)NC3=O)Cl)Cl

Name:

(3R,4R,7aS)-3-(3,4-dichlorophenyl)-1H,3H-imidazo[1,5-c][1,3]thiazole-5,7(6H,7aH)-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).