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BioLiP

PDB CCD ID: O1F
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N O4 S2
InChI: InChI=1S/C12H11NO4S2/c1-16-8-5-7(14)9(17-2)3-6(8)4-10-11(15)13-12(18)19-10/h3-5,14H,1-2H3,(H,13,15,18)/b10-4-
InChIKey: UFTHKGPBVJJXLR-WMZJFQQLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1cc(c(cc1O)OC)C=C2C(=O)NC(=S)S2
OpenEye OEToolkits 3.1.0.0COc1cc(c(cc1O)OC)/C=C\2/C(=O)NC(=S)S2
CACTVS 3.385COc1cc(C=C2SC(=S)NC2=O)c(OC)cc1O
CACTVS 3.385COc1cc(\C=C2/SC(=S)NC2=O)c(OC)cc1O
Name:(5~{Z})-5-[(2,5-dimethoxy-4-oxidanyl-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).
  • 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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