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- ChemComp-3PI: (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,4,6-TRIHYD... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3PI
NameName: (1S)-2-(1-hydroxybutoxy)-1-{[(hydroxy{[(2R,3S,5R,6S)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butyrate

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Chemical information

Composition
Formula: C17H35O19P3 / Number of atoms: 74 / Formula weight: 636.37 / Formal charge: 0
Others

1zvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3PI / Model coordinates PDB-ID: 1ZVR
History
Create componentJun 15, 2005
Modify descriptorJun 4, 2011
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 10.04O=P(OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(=O)CCC)COC(O)CCC)C1O)(O)O
CACTVS 3.341CCC[CH](O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=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)OP(=O)(O)O)O)OC(=O)CCC

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SMILES CANONICAL

CACTVS 3.341CCC[C@H](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)[C@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCC
OpenEye OEToolkits 1.5.0CCC[C@H](O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC

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InChI

InChI 1.03InChI=1S/C17H35O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9-10,12-18,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,10-,12-,13-,14-,15-,16+,17-/m1/s1

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InChIKey

InChI 1.03SEWBGVDZVBOXHU-DSHZNZJQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-2-{[(1R)-1-hydroxybutyl]oxy}-1-({[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}methyl)ethyl butanoate
OpenEye OEToolkits 1.5.0[(2R)-1-[(1R)-1-hydroxybutoxy]-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] butanoate

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PDB entries

Showing all 1 items

PDB-1zvr:
Crystal Structure of MTMR2 in complex with phosphatidylinositol 3,5-bisphosphate

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