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- ChemComp-2K3: 3-OXO-5-METHYLHEXANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 2K3
NameName: 3-oxo-5-methylhexanoic acid

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Chemical information

Composition
Formula: C7H12O3 / Number of atoms: 22 / Formula weight: 144.168 / Formal charge: 0
Others

4aku
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2K3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AKU
History
Create componentFeb 29, 2012
Modify descriptorSep 5, 2014
Initial releaseJul 5, 2017
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(CC(C)C)CC(=O)O
CACTVS 3.385CC(C)CC(=O)CC(O)=O
OpenEye OEToolkits 1.9.2CC(C)CC(=O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CC(=O)CC(O)=O
OpenEye OEToolkits 1.9.2CC(C)CC(=O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C7H12O3/c1-5(2)3-6(8)4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)

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InChIKey

InChI 1.03LGKQVMSGOUJVCB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-methyl-3-oxohexanoic acid
OpenEye OEToolkits 1.9.25-methyl-3-oxidanylidene-hexanoic acid

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PDB entries

Showing all 1 items

PDB-5gk1:
Crystal structure of the ketosynthase StlD complexed with substrate

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