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BioLiP

PDB CCD ID: A1H13
Number of entries in BioLiP: 0
Chemical formula: C9 H14 O
InChI: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
InChIKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)CC(C)(C)C1
OpenEye OEToolkits 2.0.7CC1=CC(=O)CC(C1)(C)C
Name:3,5,5-trimethylcyclohex-2-en-1-one;
Isophorone
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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