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BioLiP

PDB CCD ID: 2PW
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N O2 S2
InChI: InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1
InChIKey: REONZIRLQDMCHL-YXYQAXARSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1=O
OpenEye OEToolkits 2.0.7CCC(C)N1C(=O)C(=Cc2ccc(cc2)O)SC1=S
CACTVS 3.385CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O
OpenEye OEToolkits 2.0.7CC[C@@H](C)N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S
Name:(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)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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