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BioLiP Library

PDB CCD ID: 80W
Number of entries in BioLiP: 1
Chemical formula: C9 H8 O3
InChI: InChI=1S/C9H8O3/c1-5-3-8(11)9(12)4-7(10)6(5)2/h3-4,12H,2H2,1H3
InChIKey: BTZWUNVWCWSING-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC1=CC(=O)C(=CC(=O)C1=C)O
Name:6-methyl-7-methylidene-3-oxidanyl-cyclohepta-2,5-diene-1,4-dione
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)(download the PDF file).
  • 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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