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- ChemComp-2JA: [(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2JA
NameName: [(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid

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Chemical information

Composition
Formula: C6H14O7P2 / Number of atoms: 29 / Formula weight: 260.119 / Formal charge: 0
Others

4n7u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2JA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N7U
History
Create componentOct 28, 2013
Initial releaseApr 23, 2014
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 3.385CC(CO)=CCC[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(=CCCP(=O)(O)OP(=O)(O)O)CO

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SMILES CANONICAL

CACTVS 3.385C\C(CO)=C/CC[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6C/C(=C\CCP(=O)(O)OP(=O)(O)O)/CO

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InChI

InChI 1.03InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+

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InChIKey

InChI 1.03YYYUHBYKZCBOPY-ZZXKWVIFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid

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PDB entries

Showing all 1 items

PDB-4n7u:
Crystal Structure of Intracellular B30.2 Domain of BTN3A1 in Complex with CHDMAPP

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