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- ChemComp-2DP: 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2,6,10,14-TE... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 2DP
NameName: 3-[[3-methylphosphono-glycerolyl]phosphonyl]-[1,2-di[2,6,10,14-tetramethyl-hexadecan-16-yl]glycerol

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Chemical information

Composition
Formula: C47H98O11P2 / Number of atoms: 158 / Formula weight: 901.222 / Formal charge: 0
Others

2at9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2DP / Model coordinates PDB-ID: 2AT9
History
Create componentJul 8, 1999
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)(OC)OCC(O)COP(=O)(O)OCC(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
CACTVS 3.341CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C)OCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)C
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(COP(=O)(O)OCC(COP(=O)(O)OC)O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

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SMILES CANONICAL

CACTVS 3.341CO[P@@](O)(=O)OC[C@H](O)CO[P@](O)(=O)OC[C@@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)CCCC(C)CCC[C@H](C)CCOC[C@H](CO[P@](=O)(O)OC[C@H](CO[P@@](=O)(O)OC)O)OCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C

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InChI

InChI 1.03InChI=1S/C47H98O11P2/c1-38(2)18-12-20-40(5)22-14-24-42(7)26-16-28-44(9)30-32-54-36-47(37-58-60(51,52)57-35-46(48)34-56-59(49,50)53-11)55-33-31-45(10)29-17-27-43(8)25-15-23-41(6)21-13-19-39(3)4/h38-48H,12-37H2,1-11H3,(H,49,50)(H,51,52)/t40?,41-,42?,43+,44-,45-,46-,47+/m0/s1

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InChIKey

InChI 1.03ORVRQEXCVQTLMU-JCHKDBOHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,5R,8R,13S,17S,21R)-2,5-dihydroxy-13,17,21,25-tetramethyl-5-oxido-8-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-4,6,10-trioxa-5-phosphahexacos-1-yl methyl hydrogen (S)-phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0[(2R)-2,3-bis[(3S,7R,11S)-3,7,11,15-tetramethylhexadecoxy]propyl] [(2S)-2-hydroxy-3-(hydroxy-methoxy-phosphoryl)oxy-propyl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2at9:
STRUCTURE OF BACTERIORHODOPSIN AT 3.0 ANGSTROM BY ELECTRON CRYSTALLOGRAPHY

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