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BioLiP

PDB CCD ID: 9J9
Number of entries in BioLiP: 4
Chemical formula: C10 H14 O2
InChI: InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-7,12H,1-3H3
InChIKey: QZGDYXFNICWHLG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C=C(C(=CC1=O)C(C)C)O
ACDLabs 12.01O=C1C=C(C(C)C)C(O)=CC1C
CACTVS 3.385CC(C)C1=CC(=O)[CH](C)C=C1O
CACTVS 3.385CC(C)C1=CC(=O)[C@H](C)C=C1O
Name:(6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-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)(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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