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BioLiP

PDB CCD ID: 4WD
Number of entries in BioLiP: 4
Chemical formula: C13 H9 N O2 S2
InChI: InChI=1S/C13H9NO2S2/c1-3-9-6-8(4-5-10(9)16-2)7-11-12(15)14-13(17)18-11/h1,4-7H,2H3,(H,14,15,17)/b11-7-
InChIKey: RTWZVEFITSUGJS-XFFZJAGNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1C#C)C=C2C(=O)NC(=S)S2
CACTVS 3.385COc1ccc(\C=C2/SC(=S)NC2=O)cc1C#C
CACTVS 3.385COc1ccc(C=C2SC(=S)NC2=O)cc1C#C
OpenEye OEToolkits 2.0.7COc1ccc(cc1C#C)/C=C\2/C(=O)NC(=S)S2
Name:(5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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)(download the PDF file).
  • 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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