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- ChemComp-DC1: 5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: DC1
NameName: 5,5-dimethylcyclohexane-1,3-dione / Synonyms: 2,2 DIMETHYL,1,6 CYCLOHEXA DIONE; DIMEDONE

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Chemical information

Composition
Formula: C8H12O2 / Number of atoms: 22 / Formula weight: 140.18 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DC1
History
Create componentSep 14, 2004
Modify descriptorJun 4, 2011
Modify synonymsMay 28, 2020
Initial releaseFeb 10, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C1CC(=O)CC(C)(C)C1
CACTVS 3.341CC1(C)CC(=O)CC(=O)C1
OpenEye OEToolkits 1.5.0CC1(CC(=O)CC(=O)C1)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CC(=O)CC(=O)C1
OpenEye OEToolkits 1.5.0CC1(CC(=O)CC(=O)C1)C

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InChI

InChI 1.03InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3

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InChIKey

InChI 1.03BADXJIPKFRBFOT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045,5-dimethylcyclohexane-1,3-dione
OpenEye OEToolkits 1.5.05,5-dimethylcyclohexane-1,3-dione

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PDB entries

Showing all 3 items

PDB-7db0:
Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in dimedone-bound form

PDB-7db1:
Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in dimedone- and glutathione-bound form

PDB-7db2:
Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in GS-dimedone-bound form

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