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BioLiP

PDB CCD ID: 9AA
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O4 S
InChI: InChI=1S/C12H14N2O4S/c1-17-8-4-3-7(9(5-8)18-2)6-12(16)10(15)13-11(19)14-12/h3-5,16H,6H2,1-2H3,(H2,13,14,15,19)/t12-/m0/s1
InChIKey: HCADMEQVRWTPEA-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)CC2(C(=O)NC(=S)N2)O
CACTVS 3.385COc1ccc(C[C]2(O)NC(=S)NC2=O)c(OC)c1
CACTVS 3.385COc1ccc(C[C@@]2(O)NC(=S)NC2=O)c(OC)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)C[C@@]2(C(=O)NC(=S)N2)O
ACDLabs 12.01c1cc(cc(c1CC2(C(NC(=S)N2)=O)O)OC)OC
Name:(5S)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfanylideneimidazolidin-4-one
ChEMBL: CHEMBL4061548
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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