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BioLiP

PDB CCD ID: 7R1
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N O3 S2
InChI: InChI=1S/C12H13NO3S2/c1-15-8-4-3-7(9(6-8)16-2)5-10-11(14)13-12(17)18-10/h3-4,6,10H,5H2,1-2H3,(H,13,14,17)/t10-/m1/s1
InChIKey: VFBHENTYUHYMTR-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)C[C@@H]2C(=O)NC(=S)S2
ACDLabs 12.01c1cc(cc(c1CC2C(NC(=S)S2)=O)OC)OC
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)CC2C(=O)NC(=S)S2
CACTVS 3.385COc1ccc(C[C@H]2SC(=S)NC2=O)c(OC)c1
CACTVS 3.385COc1ccc(C[CH]2SC(=S)NC2=O)c(OC)c1
Name:(5R)-5-[(2,4-dimethoxyphenyl)methyl]-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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