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- ChemComp-PIB: 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOX... -

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Basic information

EntryDatabase: PDB chemical components / ID: PIB
NameName: 2-(butanoyloxy)-1-{[(hydroxy{[2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl
Synonyms: D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O-BUTANOYLGLYCERYL,3-O-PHOSPHO

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Chemical information

Composition
Formula: C17H32O16P2 / Number of atoms: 67 / Formula weight: 554.374 / Formal charge: 0
Others

1h6h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PIB / Model coordinates PDB-ID: 1H6H
History
Create componentJun 15, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 10.04O=C(OCC(OC(=O)CCC)COP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)O)CCC
CACTVS 3.341CCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCC
OpenEye OEToolkits 1.5.0CCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCC

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SMILES CANONICAL

CACTVS 3.341CCCC(=O)OC[C@@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC
OpenEye OEToolkits 1.5.0CCCC(=O)OC[C@@H](CO[P@](=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCC

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InChI

InChI 1.03InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/t9-,12-,13-,14+,15+,16+,17-/m0/s1

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InChIKey

InChI 1.03NKJZZWLREOAJGO-HODIZBBFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-{[(S)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
OpenEye OEToolkits 1.5.0[(2S)-2-butanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate

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PDB entries

Showing all 6 items

PDB-1h6h:
Structure of the PX domain from p40phox bound to phosphatidylinositol 3-phosphate

PDB-1ocu:
Crystal structure of the yeast PX-domain protein Grd19p (sorting nexin 3) complexed to phosphatidylinosytol-3-phosphate.

PDB-1zsq:
Crystal Structure of MTMR2 in complex with phosphatidylinositol 3-phosphate

PDB-2rak:
PI(3)P bound PX-BAR membrane remodeling unit of Sorting Nexin 9

PDB-7blo:
VPS26 dimer region of metazoan membrane-assembled retromer:SNX3 complex modelled with human proteins

PDB-7blq:
Vps26 dimer region of the fungal membrane-assembled retromer:Grd19 complex.

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