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BioLiP

PDB CCD ID: 0VT
Number of entries in BioLiP: 2
Chemical formula: C8 H14 O
InChI: InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChIKey: UHEPJGULSIKKTP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)=CCCC(C)=O
OpenEye OEToolkits 1.7.6CC(=CCCC(=O)C)C
ACDLabs 12.01O=C(C)CC\C=C(/C)C
Name:6-methylhept-5-en-2-one;
6-methyl-5-hepten-2-one
ChEMBL: CHEMBL46340
ZINC: ZINC000000896810
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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