BioLiP

PDB

BioLiP

PDB CCD ID:

DWV

Number of entries in BioLiP:

Chemical formula:

C15 H15 Cl2 N3 O S

InChI:

InChI=1S/C15H15Cl2N3OS/c1-19-4-6-20(7-5-19)15-18-14(21)13(22-15)9-10-2-3-11(16)12(17)8-10/h2-3,8-9H,4-7H2,1H3/b13-9-

InChIKey:

BSGZTQWZIBOTMJ-LCYFTJDESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N3CCN(C)CC3
CACTVS 3.370	CN1CCN(CC1)C2=NC(=O)C(/S2)=C/c3ccc(Cl)c(Cl)c3
CACTVS 3.370	CN1CCN(CC1)C2=NC(=O)C(S2)=Cc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.7.6	CN1CCN(CC1)C2=NC(=O)C(=Cc3ccc(c(c3)Cl)Cl)S2
OpenEye OEToolkits 1.7.6	CN1CCN(CC1)C2=NC(=O)/C(=C/c3ccc(c(c3)Cl)Cl)/S2

Name:

(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one

ChEMBL:

CHEMBL4569898

ZINC:

ZINC000019842432

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).