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- ChemComp-SE6: [(2E)-3-(hydroxymethyl)hexa-2,5-dienyl] phosphono hydrogen phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: SE6
NameName: [(2E)-3-(hydroxymethyl)hexa-2,5-dienyl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C7H14O8P2 / Number of atoms: 31 / Formula weight: 288.129 / Formal charge: 0
Others

8izg

Type: non-polymer / PDB classification: HETAIN / Three letter code: SE6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IZG
History
Create componentApr 11, 2023
Initial releaseSep 13, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OCC(CC=C)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C=CCC(=CCOP(=O)(O)OP(=O)(O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC\C(CC=C)=C\CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)/CO

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InChI

InChI 1.06InChI=1S/C7H14O8P2/c1-2-3-7(6-8)4-5-14-17(12,13)15-16(9,10)11/h2,4,8H,1,3,5-6H2,(H,12,13)(H2,9,10,11)/b7-4+

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InChIKey

InChI 1.06RHMQIVMXZYACOO-QPJJXVBHSA-N

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PDB entries

Showing all 1 items

PDB-8izg:
Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with 5-HMBPP

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