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- ChemComp-3E9: (3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: 3E9
NameName: (3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate

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Chemical information

Composition
Formula: C15H30O7P2 / Number of atoms: 54 / Formula weight: 384.342 / Formal charge: 0
Others

4okz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3000000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OKZ
History
Create componentAug 11, 2014
Initial releaseAug 20, 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

ACDLabs 12.01O=P(O)(O)OP(=O)(OCCC(C)CC\C=C(/C)CC\C=C(/C)C)O
CACTVS 3.385C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.7.6CC(CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CC\C=C(/C)CCC=C(C)C
OpenEye OEToolkits 1.7.6C[C@@H](CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C15H30O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,15H,5-6,8,10-12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+/t15-/m0/s1

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InChIKey

InChI 1.03UGQVBUXMCRXOIF-HNRFISLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6phosphono [(3S,6E)-3,7,11-trimethyldodeca-6,10-dienyl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4okz:
Selinadiene Synthase in complex with dihydrofarnesyl pyrophosphate

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