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BioLiP

PDB CCD ID: Y8R
Number of entries in BioLiP: 4
Chemical formula: C8 H10 O3
InChI: InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h10H,2-4H2,1H3
InChIKey: YKOOMGHHVDVJAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)C1=C(O)CCCC1=O
OpenEye OEToolkits 2.0.7CC(=O)C1=C(CCCC1=O)O
Name:2-ethanoyl-3-oxidanyl-cyclohex-2-en-1-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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