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- ChemComp-FPG: (1S)-1-[(1R)-1-FLUOROETHYL]-1,5-DIMETHYLHEXYL TRIHYDROGEN DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: FPG
NameName: (1S)-1-[(1R)-1-fluoroethyl]-1,5-dimethylhexyl trihydrogen diphosphate

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Chemical information

Composition
Formula: C10H23FO7P2 / Number of atoms: 43 / Formula weight: 336.231 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: FPG / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 24, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(OP(=O)(OC(C(F)C)(C)CCCC(C)C)O)(O)O
CACTVS 3.341CC(C)CCC[C](C)(O[P](O)(=O)O[P](O)(O)=O)[CH](C)F
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)(C(C)F)OP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)CCC[C@](C)(O[P@](O)(=O)O[P](O)(O)=O)[C@@H](C)F
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@](C)(C(C)F)O[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H23FO7P2/c1-8(2)6-5-7-10(4,9(3)11)17-20(15,16)18-19(12,13)14/h8-9H,5-7H2,1-4H3,(H,15,16)(H2,12,13,14)/t9-,10+/m1/s1

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InChIKey

InChI 1.03JUOIVVAWJCVSPX-ZJUUUORDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-1-[(1R)-1-fluoroethyl]-1,5-dimethylhexyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0[(3S)-2-fluoro-3,7-dimethyl-octan-3-yl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2ong:
Crystal Structure of of limonene synthase with 2-fluorogeranyl diphosphate (FGPP).

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