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- ChemComp-0OA: (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0OA
NameName: (1R,2S,3R,4S,6S)-6-(cyclohexylmethoxy)-2,3,4-trihydroxycyclohexyl (2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen
Synonyms: phosphatidylinositol ether lipid analogue 24 (PIA24)

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Chemical information

Composition
Formula: C35H69O10P / Number of atoms: 115 / Formula weight: 680.89 / Formal charge: 0
Others

4e8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0OA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E8A
History
Create componentMar 30, 2012
Other modificationMay 8, 2012
Initial releaseOct 26, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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)(OC2C(OCC1CCCCC1)CC(O)C(O)C2O)OCC(OC)COCCCCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)C[CH]1OCC2CCCCC2)OC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OCC2CCCCC2)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]1OCC2CCCCC2)OC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OCC2CCCCC2)OC

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InChI

InChI 1.03InChI=1S/C35H69O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-42-27-30(41-2)28-44-46(39,40)45-35-32(25-31(36)33(37)34(35)38)43-26-29-22-19-18-20-23-29/h29-38H,3-28H2,1-2H3,(H,39,40)/t30-,31+,32+,33-,34+,35+/m1/s1

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InChIKey

InChI 1.03WBYCFPKMFURULR-VYXDPQKESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4e8a:
The crystal structure of p38a MAP kinase in complex with PIA24

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