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- ChemComp-GAE: D-galactaric acid -

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Basic information

EntryDatabase: PDB chemical components / ID: GAE
NameName: D-galactaric acid

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Chemical information

Composition
Formula: C6H10O8 / Number of atoms: 24 / Formula weight: 210.139 / Formal charge: 0
Others

3hpf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GAE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HPF
History
Create componentJun 9, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / 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 10.04O=C(O)C(O)C(O)C(O)C(O)C(=O)O
CACTVS 3.341O[CH]([CH](O)[CH](O)C(O)=O)[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

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InChIKey

InChI 1.03DSLZVSRJTYRBFB-DUHBMQHGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04D-galactaric acid
OpenEye OEToolkits 1.5.0(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid

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PDB entries

Showing all 1 items

PDB-3hpf:
Crystal structure of the mutant Y90F of divergent galactarate dehydratase from Oceanobacillus iheyensis complexed with Mg and galactarate

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