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- ChemComp-749: [(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 749
NameName: [(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)

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Chemical information

Composition
Formula: C21H38O6P2 / Number of atoms: 67 / Formula weight: 448.47 / Formal charge: 0
Others

2z4w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 749 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Z4W
History
Create componentJun 28, 2007
Modify formulaDec 23, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / 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 12.01O=P(O)(O)C(C/C=C(\C)CC\C=C(/C)C)(P(=O)(O)O)C\C=C(/C)CC\C=C(/C)C
CACTVS 3.370CC(C)=CCCC(C)=CCC(CC=C(C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O)C)C

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SMILES CANONICAL

CACTVS 3.370CC(C)=CCCC(/C)=C/CC(C\C=C(/C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCC/C(=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C(/CCC=C(C)C)\C)/C)C

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InChI

InChI 1.03InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+

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InChIKey

InChI 1.03SQERRIVHBWCION-IWGRKNQJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.0[(6E,11E)-2,6,12,16-tetramethyl-9-phosphono-heptadeca-2,6,11,15-tetraen-9-yl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-2z4w:
S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with magnesium and BPH-749

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