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- ChemComp-KGR: 5-KETO-4-DEOXYGLUCARATE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: KGR
Status

GLR

Status: Obsoleted / Replaced by: GLR
NameName: 5-keto-4-deoxyglucarate

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Chemical information

Composition
Formula: C6H6O7 / Number of atoms: 19 / Formula weight: 190.108 / Formal charge: -2
Others

1jdf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KGR / Model coordinates PDB-ID: 1JDF
History
Create componentJun 26, 2001
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

ACDLabs 10.04O=C([O-])C(O)C(O)CC(=O)C([O-])=O
CACTVS 3.341O[CH](CC(=O)C([O-])=O)[CH](O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)[O-])O)O)C(=O)C(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O
OpenEye OEToolkits 1.5.0C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]

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InChI

InChI 1.02bInChI=1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1/fC6H6O7/q-2

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InChIKey

InChI 1.02bQUURPCHWPQNNGL-KHZQJNMXDQ

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3S)-2,3-dihydroxy-5-oxohexanedioate (non-preferred name)
OpenEye OEToolkits 1.5.0(2R,3S)-2,3-dihydroxy-5-oxo-hexanedioate

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