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- ChemComp-1AE: (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AE
NameName: (1Z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate
Synonyms: 2,3-DIKETOHEXANE 1-PHOSPHATE

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Chemical information

Composition
Formula: C6H11O6P / Number of atoms: 24 / Formula weight: 210.122 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1AE / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 12, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / 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=P(O\C=C(/O)C(=O)CCC)(O)O
CACTVS 3.341CCCC(=O)C(O)=CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCC(=O)C(=COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341CCCC(=O)\C(O)=C\O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCC(=O)/C(=C/OP(=O)(O)O)/O

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InChI

InChI 1.03InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-

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InChIKey

InChI 1.03HEBDCWKDNSCZMW-XQRVVYSFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1Z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[(Z)-2-hydroxy-3-oxo-hex-1-enyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2oem:
Crystal structure of a rubisco-like protein from Geobacillus kaustophilus liganded with Mg2+ and 2,3-diketohexane 1-phosphate

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