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- ChemComp-2KT: 2-KETOBUTYRIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 2KT
NameName: 2-ketobutyric acid / Synonyms: 2-OXOBUTANOIC ACID

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Chemical information

Composition
Formula: C4H6O3 / Number of atoms: 13 / Formula weight: 102.089 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2KT / Ideal coordinates details: Corina
History
Create componentDec 10, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / 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 12.01O=C(C(=O)O)CC
CACTVS 3.370CCC(=O)C(O)=O
OpenEye OEToolkits 1.7.0CCC(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCC(=O)C(O)=O
OpenEye OEToolkits 1.7.0CCC(=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)

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InChIKey

InChI 1.03TYEYBOSBBBHJIV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-oxobutanoic acid
OpenEye OEToolkits 1.7.02-oxobutanoic acid

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