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BioLiP

PDB CCD ID: DWV
Number of entries in BioLiP: 1
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:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1Cl)\C=C2/SC(=NC2=O)N3CCN(C)CC3
CACTVS 3.370CN1CCN(CC1)C2=NC(=O)C(/S2)=C/c3ccc(Cl)c(Cl)c3
CACTVS 3.370CN1CCN(CC1)C2=NC(=O)C(S2)=Cc3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.7.6CN1CCN(CC1)C2=NC(=O)C(=Cc3ccc(c(c3)Cl)Cl)S2
OpenEye OEToolkits 1.7.6CN1CCN(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, Peter L 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).

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