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- ChemComp-GLR: 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE -

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Basic information

EntryDatabase: PDB chemical components / ID: GLR
NameName: 2,3-dihydroxy-5-oxo-hexanedioate

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Chemical information

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

1ec8

KGR

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GLR / Model coordinates PDB-ID: 1EC8 / Replaces: KGR
History
Create componentJan 31, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / DrugBank / PubChem / Rhea / 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 1.03InChI=1S/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

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InChIKey

InChI 1.03QUURPCHWPQNNGL-ZAFYKAAXSA-L

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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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PDB entries

Showing all 4 items

PDB-1ec8:
E. COLI GLUCARATE DEHYDRATASE BOUND TO PRODUCT 2,3-DIHYDROXY-5-OXO-HEXANEDIOATE

PDB-1jdf:
Glucarate Dehydratase from E.coli N341D mutant

PDB-3pwg:
Crystal structure of the mutant S29G.P34A of D-Glucarate dehydratase from Escherichia coli complexed with product 5-keto-4-deoxy-D-Glucarate

PDB-3pwi:
Crystal structure of the mutant P34A of D-Glucarate dehydratase from Escherichia coli complexed with product 5-keto-4-deoxy-D-Glucarate

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