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BioLiP

PDB CCD ID: UL1
Number of entries in BioLiP: 2
Chemical formula: C12 H11 N O3 S2
InChI: InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6-
InChIKey: XVAIHVYMCLRIOV-POHAHGRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)C=C2C(=O)NC(=S)S2
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)/C=C\2/C(=O)NC(=S)S2
CACTVS 3.385COc1ccc(cc1OC)\C=C\2SC(=S)NC\2=O
CACTVS 3.385COc1ccc(cc1OC)C=C2SC(=S)NC2=O
ACDLabs 12.01COc2ccc([C@H]=C1C(=O)NC(=S)S1)cc2OC
Name:(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
ChEMBL: CHEMBL255130
ZINC: ZINC000001236992
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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