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- ChemComp-7N5: 2-Ketohexanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 7N5
NameName: 2-Ketohexanoic acid

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Chemical information

Composition
Formula: C6H10O3 / Number of atoms: 19 / Formula weight: 130.142 / Formal charge: 0
Others

5mh5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7N5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MH5
History
Create componentNov 23, 2016
Initial releaseMay 2, 2018
Modify atom idDec 6, 2022
Modify atom idJan 25, 2023
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

CACTVS 3.385CCCCC(=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC(=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCC(=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC(=O)C(=O)O

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InChI

InChI 1.06InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)

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InChIKey

InChI 1.06XNIHZNNZJHYHLC-UHFFFAOYSA-N

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PDB entries

Showing all 6 items

PDB-5mh5:
D-2-hydroxyacid dehydrogenases (D2-HDH) from Haloferax mediterranei in complex with 2-keto-hexanoic acid and NADP+ (1.4 A resolution)

PDB-5mh6:
D-2-hydroxyacid dehydrogenases (D2-HDH) from Haloferax mediterranei in complex with 2-ketohexanoic acid and NAD+ (1.35 A resolution)

PDB-5mha:
D-2-hydroxyacid dehydrogenases (D2-HDH) from Haloferax mediterranei in complex with a mixture of 2-ketohexanoic acid and 2-hydroxyhexanoic acid, and NADPH (1.57 A resolution)

PDB-8jdv:
Crystal structure of mLDHD in complex with 2-ketohexanoic acid

PDB-8qzb:
D-2-hydroxyacid dehydrogenase (D2HDH) from Haloferax mediterranei in complex with 2-ketohexanoic acid, NAD+ and chloride (1.16 A resolution)

PDB-9ibe:
D-2-hydroxyacid dehydrogenase (D2HDH) from Haloferax mediterranei in complex with potassium, 2-ketohexanoic acid, NADP+ and chloride

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