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- ChemComp-KPG: [(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: KPG
NameName: [(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate

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Chemical information

Composition
Formula: C6H13O10P / Number of atoms: 30 / Formula weight: 276.135 / Formal charge: 0
Others

3qvt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KPG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QVT
History
Create componentMar 1, 2011
Modify descriptorJun 4, 2011
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 3.370OC(O)[CH](O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0C(C(=O)C(C(C(C(O)O)O)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370OC(O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0C(C(=O)[C@H]([C@@H]([C@@H](C(O)O)O)O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h3-6,8-12H,1H2,(H2,13,14,15)/t3-,4+,5+/m1/s1

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InChIKey

InChI 1.03GGBBRMAUDBKNLU-WISUUJSJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.0[(3S,4R,5S)-3,4,5,6,6-pentahydroxy-2-oxo-hexyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3qvt:
L-myo-inositol 1-phosphate synthase from Archaeoglobus fulgidus wild-type with the intermediate 5-keto 1-phospho glucose

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