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- ChemComp-O81: (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: O81
NameName: (1S,2R,3R,4S,5S,6R)-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

6pck

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PCK
History
Create componentJun 18, 2019
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / HMDB / KEGG_Ligand / Nikkaji / 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 12.01OP(OP(OC1C(C(C(C(OP(O)(O)=O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)(O)=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-/m1/s1

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InChIKey

InChI 1.03UPHPWXPNZIOZJL-UOTPTPDRSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-6pck:
Crystal structure of human diphosphoinositol polyphosphate phosphohydrolase 1 in complex with 1-IP7

PDB-6wo9:
Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 1-diphosphoinositol pentakisphosphate (1-IP7) and Mg

PDB-6woi:
Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 1-Diphosphoinositol pentakisphosphate, Mg, and Fluoride ion, presoaked with 1,5-IP8, Mg and Fluoride for 30 seconds

PDB-7auj:
Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 mutation E80Q in complex with 1-InsP7

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