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LA6 : Summary
Code
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LA6
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One-letter code
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X
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Molecule name
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(2E)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
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Systematic names
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Formula
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C10 H19 F O7 P2
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Formal charge
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0
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Molecular weight
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332.2 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=P(O)(O)OP(=O)(OCC(/F)=C(/C)CC\C=C(/C)C)O |
SMILES
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CACTVS |
3.370 |
CC(C)=CCCC(C)=C(F)CO[P](O)(=O)O[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=CCCC(=C(COP(=O)(O)OP(=O)(O)O)F)C)C |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)=CCCC(/C)=C(F)\CO[P](O)(=O)O[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(=CCC/C(=C(\CO[P@@](=O)(O)OP(=O)(O)O)/F)/C)C |
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IUPAC InChI | InChI=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+ |
IUPAC InChI key | BYJNSLXDWGDGAC-MDZDMXLPSA-N |
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wwPDB Information |
Atom count
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39 (20 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-06-27
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Last modified at
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2013-07-26
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Status
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Released
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Obsoleted
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Not Assigned
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