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- ChemComp-AG8: S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: AG8
NameName: S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate

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Chemical information

Composition
Formula: C19H37NO6P2S / Number of atoms: 66 / Formula weight: 469.513 / Formal charge: 0
Others

3pya

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AG8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PYA
History
Create componentDec 21, 2010
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 12.01O=P(O)(OP(=O)(O)SC/C=C(/CC\C=C(/C)CC\C=C(/C)CCCN(C)C)C)O
CACTVS 3.370CN(C)CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)CCCN(C)C

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SMILES CANONICAL

CACTVS 3.370CN(C)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0C/C(=C\CC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)/CCCN(C)C

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InChI

InChI 1.03InChI=1S/C19H37NO6P2S/c1-17(9-6-11-18(2)13-8-15-20(4)5)10-7-12-19(3)14-16-29-28(24,25)26-27(21,22)23/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-10+,18-11+,19-14+

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InChIKey

InChI 1.03WNRLOKILDUQQLN-WNWLUAIZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
OpenEye OEToolkits 1.7.0[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyl-tetradeca-2,6,10-trienyl]sulfanyl-phosphonooxy-phosphinic acid

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PDB entries

Showing all 2 items

PDB-3pya:
Crystal structure of ent-copalyl diphosphate synthase from Arabidopsis thaliana in complex with (S)-15-aza-14,15-dihydrogeranylgeranyl thiolodiphosphate

PDB-4lix:
Crystal structure of ent-copalyl diphosphate synthase from Arabidopsis thaliana in complex with (S)-15-aza-14,15-dihydrogeranylgeranyl thiolodiphosphate at 1.55 A resolution

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