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- ChemComp-IP9: (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosp... -

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Basic information

EntryDatabase: PDB chemical components / ID: IP9
NameName: (2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane
Synonyms: L-a-Phosphatidyl-D-myo-inositol 3,4,5-triphosphate, dioctanoyl;

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Chemical information

Composition
Formula: C25H50O22P4 / Number of atoms: 101 / Formula weight: 826.546 / Formal charge: 0
Others

3mdb

ITS

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IP9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MDB / Replaces: ITS
History
Create componentJul 28, 2010
Modify synonymsNov 12, 2010
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 12.01O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC
CACTVS 3.370CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC

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SMILES CANONICAL

CACTVS 3.370CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC

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InChI

InChI 1.03InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t17-,20+,21+,22-,23+,24-,25-/m1/s1

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InChIKey

InChI 1.03ANFYVAHJWGJYAT-QLCNXWICSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate
OpenEye OEToolkits 1.7.0[(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-octanoyloxy-propyl] octanoate

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PDB entries

Showing all 6 items

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Crystal structure of full length centaurin alpha-1 bound with the head group of PIP3

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Crystal structure of the 5-phosphatase domain of Synaptojanin1 bound to its substrate diC8-PI(3,4,5)P3 in complex with a nanobody

PDB-8ox7:
Cryo-EM structure of ATP8B1-CDC50A in E2P autoinhibited "closed" conformation

PDB-8ox8:
Cryo-EM structure of ATP8B1-CDC50A in E2P autoinhibited "open" conformation

PDB-8ox9:
Cryo-EM structure of ATP8B1-CDC50A in E2P active conformation with bound PC

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