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- ChemComp-0O9: (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trih... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0O9
NameName: (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate

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Chemical information

Composition
Formula: C32H65O10P / Number of atoms: 108 / Formula weight: 640.826 / Formal charge: 0
Others

4e6a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0O9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E6A
History
Create componentMar 29, 2012
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / PubChem / 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)(OC1C(OCC(C)C)CC(O)C(O)C1O)OCC(OC)COCCCCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)C[CH]1OCC(C)C)OC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OCC(C)C)OC

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC(C)C)OC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C@H]1[C@H](C[C@@H]([C@H]([C@H]1O)O)O)OCC(C)C)OC

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InChI

InChI 1.03InChI=1S/C32H65O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-24-27(38-4)25-41-43(36,37)42-32-29(40-23-26(2)3)22-28(33)30(34)31(32)35/h26-35H,5-25H2,1-4H3,(H,36,37)/t27-,28-,29-,30+,31+,32-/m0/s1

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InChIKey

InChI 1.03QABIGYPSJDBBMK-IRTCKRRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate
OpenEye OEToolkits 1.7.6[(2S)-2-methoxy-3-octadecoxy-propyl] [(1R,2R,3R,4S,6S)-6-(2-methylpropoxy)-2,3,4-tris(oxidanyl)cyclohexyl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4e6a:
p38a-PIA23 complex

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