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- ChemComp-PS7: {(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: PS7
NameName: {(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl}methyl trihydrogen diphosphate

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Chemical information

Composition
Formula: C30H52O7P2 / Number of atoms: 91 / Formula weight: 586.677 / Formal charge: 0
Others

3adz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ADZ
History
Create componentMar 2, 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

CACTVS 3.352CC(C)=CCCC(C)=CCCC(C)=C[CH]1[CH](CO[P](O)(=O)O[P](O)(O)=O)[C]1(C)CCC=C(C)CCC=C(C)C
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCCC(=CC1C(C1(C)CCC=C(C)CCC=C(C)C)COP(=O)(O)OP(=O)(O)O)C)C)C

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SMILES CANONICAL

CACTVS 3.352CC(C)=CCCC(/C)=C/CCC(/C)=C/[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(O)=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C
OpenEye OEToolkits 1.7.0CC(=CCC/C(=C/CC/C(=C/[C@@H]1[C@H]([C@]1(C)CC/C=C(\C)/CCC=C(C)C)CO[P@](=O)(O)OP(=O)(O)O)/C)/C)C

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InChI

InChI 1.03InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1

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InChIKey

InChI 1.03ATZKAUGGNMSCCY-VVFNRDJMSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(1R,2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 7 items

3adz

3lgz

3npr

3weh

3wei

3wej

3wek

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