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- ChemComp-5P5: (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5P5
NameName: (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate

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Chemical information

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

3rgq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5P5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RGQ
History
Create componentApr 20, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / Metabolights / 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)CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)CCC
CACTVS 3.370CCCC(=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 1.7.2CCCC(=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 3.370CCCC(=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 1.7.2CCCC(=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-/m1/s1

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InChIKey

InChI 1.03NKJZZWLREOAJGO-FBVWBLDGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
OpenEye OEToolkits 1.7.2[(2R)-2-butanoyloxy-3-[oxidanyl-[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrakis(oxidanyl)-5-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] butanoate

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PDB entries

Showing all 1 items

PDB-3rgq:
Crystal Structure of PTPMT1 in complex with PI(5)P

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