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- ChemComp-PD7: (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: PD7
NameName: (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate

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Chemical information

Composition
Formula: C17H33O8P / Number of atoms: 59 / Formula weight: 396.413 / Formal charge: 0
Others

2ze9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PD7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZE9
History
Create componentDec 7, 2007
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 10.04O=P(O)(OCC(OC(=O)CCCCCC)COC(=O)CCCCCC)O
CACTVS 3.341CCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC

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InChI

InChI 1.03InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1

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InChIKey

InChI 1.03JAXUAGQDLYDLQB-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate
OpenEye OEToolkits 1.5.0[(2R)-1-heptanoyloxy-3-phosphonooxy-propan-2-yl] heptanoate

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PDB entries

Showing all 1 items

PDB-2ze9:
Crystal structure of H168A mutant of phospholipase D from Streptomyces antibioticus, as a complex with phosphatidylcholine

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