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- ChemComp-PIF: (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PIF
NameName: (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
Synonyms: L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4-PHOSPHATE; D(+)SN1,2DI-O-OCTANOYLGLYCERYL

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Chemical information

Composition
Formula: C25H48O16P2 / Number of atoms: 91 / Formula weight: 666.587 / Formal charge: 0
Others

3mtc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PIF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MTC
History
Create componentMay 11, 2010
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / ChEBI / Metabolights / 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(O)C1O)CCCCCCC
CACTVS 3.370CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(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)[C@@H](O[P](O)(O)=O)[C@H](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)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC

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InChI

InChI 1.03InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20-,21+,22-,23-,24+,25+/m1/s1

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InChIKey

InChI 1.03SNIQYSSXZJPPEL-LKTRINTESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-3mtc:
Crystal Structure of INPP5B in complex with phosphatidylinositol 4-phosphate

PDB-4inq:
Crystal structure of Osh3 ORD in complex with PI(4)P from Saccharomyces cerevisiae

PDB-7dei:
Structure of human ORP3 ORD domain in complex with PI(4)P

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