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BioLiP

PDB CCD ID: JPT
Number of entries in BioLiP: 1
Chemical formula: C11 H10 O4 S
InChI: InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2
InChIKey: ULVBQNJLQXBOPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
OpenEye OEToolkits 2.0.7c1cscc1CC2=C(C(=O)C=C(O2)CO)O
Name:6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-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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