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- ChemComp-FPS: S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THI... -

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Basic information

EntryDatabase: PDB chemical components / ID: FPS
NameName: S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] trihydrogen thiodiphosphate
Synonyms: FARNESYL THIOPYROPHOSPHATE

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Chemical information

Composition
Formula: C15H28O6P2S / Number of atoms: 52 / Formula weight: 398.392 / Formal charge: 0
Others

1x06

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FPS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1X06
History
Create componentMar 16, 2005
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / DrugBank / Nikkaji / PubChem / 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(O)(OP(=O)(O)O)SC/C=C(/CC/C=C(\C)CC\C=C(/C)C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCC/C(C)=C/CCC(/C)=C/CS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5CC(=CCC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)C

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InChI

InChI 1.03InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+

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InChIKey

InChI 1.03MYMLCRQRXFRQGP-YFVJMOTDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
OpenEye OEToolkits 1.5.0phosphonooxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-phosphinic acid

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