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- ChemComp-KPL: KETOPANTOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: KPL
NameName: ketopantoate / Synonyms: 2-DEHYDROPANTOATE

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Chemical information

Composition
Formula: C6H10O4 / Number of atoms: 20 / Formula weight: 146.141 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: KPL
History
Create componentJul 15, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(O)C(=O)C(C)(C)CO
CACTVS 3.341CC(C)(CO)C(=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(CO)C(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(CO)C(=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(CO)C(=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)

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InChIKey

InChI 1.03PKVVTUWHANFMQC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-hydroxy-3,3-dimethyl-2-oxobutanoic acid
OpenEye OEToolkits 1.5.04-hydroxy-3,3-dimethyl-2-oxo-butanoic acid

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PDB entries

Showing all 3 items

PDB-1m3u:
Crystal Structure of Ketopantoate Hydroxymethyltransferase complexed the Product Ketopantoate

PDB-5ayv:
Crystal structure of archaeal ketopantoate reductase complexed with coenzyme A and 2-oxopantoate

PDB-6k1r:
Crystal structure of Ketopantoate reductase from Pseudomonas aeruginosa in complex with NAD+ and ketopantoate

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