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- ChemComp-1NH: (2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-DIENYL TRIH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1NH
NameName: (2E,6E)-8-[(3-benzoylbenzyl)oxy]-3,7-dimethylocta-2,6-dienyl trihydrogen diphosphate

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Chemical information

Composition
Formula: C24H30O9P2 / Number of atoms: 65 / Formula weight: 524.437 / Formal charge: 0
Others

1o1s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1NH / Model coordinates PDB-ID: 1O1S
History
Create componentApr 25, 2003
Modify descriptorJun 4, 2011
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 10.04O=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/COCc1cc(ccc1)C(=O)c2ccccc2)C
CACTVS 3.341CC(CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2

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SMILES CANONICAL

CACTVS 3.341C\C(CC\C=C(/C)COCc1cccc(c1)C(=O)c2ccccc2)=C/CO[P@@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C/C(=C\CO[P@](=O)(O)OP(=O)(O)O)/CC\C=C(/C)\COCc1cccc(c1)C(=O)c2ccccc2

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InChI

InChI 1.03InChI=1S/C24H30O9P2/c1-19(14-15-32-35(29,30)33-34(26,27)28)8-6-9-20(2)17-31-18-21-10-7-13-23(16-21)24(25)22-11-4-3-5-12-22/h3-5,7,9-14,16H,6,8,15,17-18H2,1-2H3,(H,29,30)(H2,26,27,28)/b19-14+,20-9+

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InChIKey

InChI 1.03IRMXEEMZDGNJKM-APFDVHGWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E,6E)-3,7-dimethyl-8-{[3-(phenylcarbonyl)benzyl]oxy}octa-2,6-dien-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0[(2E,6E)-3,7-dimethyl-8-[[3-(phenylcarbonyl)phenyl]methoxy]octa-2,6-dienyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1o1s:
Structure of FPT bound to isoprenoid analog 3b

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