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- ChemComp-LA6: (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: LA6
NameName: (2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate

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Chemical information

Composition
Formula: C10H19FO7P2 / Number of atoms: 39 / Formula weight: 332.2 / Formal charge: 0
Others

4la6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LA6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LA6
History
Create componentJun 27, 2013
Initial releaseJul 31, 2013
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

ACDLabs 12.01O=P(O)(O)OP(=O)(OCC(/F)=C(/C)CC\C=C(/C)C)O
CACTVS 3.370CC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(=CCCC(=C(COP(=O)(O)OP(=O)(O)O)F)C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)=CCCC(/C)=C(F)\CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(=CCC/C(=C(\CO[P@@](=O)(O)OP(=O)(O)O)/F)/C)C

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InChI

InChI 1.03InChI=1S/C10H19FO7P2/c1-8(2)5-4-6-9(3)10(11)7-17-20(15,16)18-19(12,13)14/h5H,4,6-7H2,1-3H3,(H,15,16)(H2,12,13,14)/b10-9+

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InChIKey

InChI 1.03BYJNSLXDWGDGAC-MDZDMXLPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6[(2E)-2-fluoranyl-3,7-dimethyl-octa-2,6-dienyl] phosphono hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-4la6:
Crystal structure of 2-methylisoborneol synthase from Streptomyces coelicolor A3(2) in complex with Mg2+ and 2-fluoroneryl diphosphate

PDB-5nx6:
Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate

PDB-5nx7:
Crystal structure of 1,8-cineole synthase from Streptomyces clavuligerus in complex with 2-fluoroneryl diphosphate and 2-fluorogeranyl diphosphate

PDB-5uv2:
Crystal Structure of (+)-Limonene Synthase Complexed with 2-Fluoroneryl Diphosphate

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