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- ChemComp-69O: 2-oxopentanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 69O
NameName: 2-oxopentanoic acid / Synonyms: 2-Ketopentanoic acid

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Chemical information

Composition
Formula: C5H8O3 / Number of atoms: 16 / Formula weight: 116.115 / Formal charge: 0
Others

5i93

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 69O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I93
History
Create componentFeb 22, 2016
Modify synonymsFeb 22, 2016
Initial releaseMar 9, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01CCCC(C(O)=O)=O
CACTVS 3.385CCCC(=O)C(O)=O
OpenEye OEToolkits 2.0.4CCCC(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCC(=O)C(O)=O
OpenEye OEToolkits 2.0.4CCCC(=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

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InChIKey

InChI 1.03KDVFRMMRZOCFLS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-oxopentanoic acid
OpenEye OEToolkits 2.0.42-oxidanylidenepentanoic acid

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PDB entries

Showing all 4 items

PDB-5i93:
Structure of Mouse Acireductone dioxygenase with Ni2+ and 2-ketopentanoic acid in the active site

PDB-7ug8:
Crystal structure of a solute receptor from Synechococcus CC9311 in complex with alpha-ketovaleric and calcium

PDB-8jdu:
Crystal structure of mLDHD in complex with 2-ketovaleric acid

PDB-8kao:
Glutamate dehydrogenase-69O

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