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- ChemComp-U71: (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: U71
NameName: (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

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Chemical information

Composition
Formula: C6H19O27P7 / Number of atoms: 59 / Formula weight: 740.015 / Formal charge: 0
Others

6wob

Type: non-polymer / PDB classification: HETAIN / Three letter code: U71 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WOB
History
Create componentApr 29, 2020
Initial releaseMar 3, 2021
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 12.01C1(C(C(OP(O)(O)=O)C(OP(O)(OP(O)(O)=O)=O)C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OP(O)(O)=O
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/m0/s1

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InChIKey

InChI 1.03UPHPWXPNZIOZJL-CNWJWELYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
OpenEye OEToolkits 2.0.7[(2~{S},3~{S},5~{S},6~{R})-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-6wob:
Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 4-diphosphoinositol pentakisphosphate (4-IP7), Mg, and Fluoride ion

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