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- ChemComp-52N: 1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosphate -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 52N
NameName: 1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosphate

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Chemical information

Composition
Formula: C25H49O19P3 / Number of atoms: 96 / Formula weight: 746.566 / Formal charge: 0
Others

4clm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CLM
History
Create componentJan 16, 2014
Initial releaseApr 16, 2014
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=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC
CACTVS 3.385CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H]([C@H]([C@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC

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InChI

InChI 1.03InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22+,23-,24-,25+/m1/s1

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InChIKey

InChI 1.03XLNCEHRXXWQMPK-KWIFDMFUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-{[(S)-hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
OpenEye OEToolkits 1.7.6[(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2S,3R,4R,5S,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate

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PDB entries

Showing all 1 items

PDB-4cml:
Crystal Structure of INPP5B in complex with Phosphatidylinositol 3,4- bisphosphate

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