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- ChemComp-ZOW: (1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexan... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZOW
NameName: (1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)]

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Chemical information

Composition
Formula: C6H18O24P6 / Number of atoms: 54 / Formula weight: 660.035 / Formal charge: 0
Others

8t99

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZOW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T99
History
Create componentJun 29, 2023
Initial releaseNov 15, 2023
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 12.01OP(=O)(O)OC1C(OP(=O)(O)OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)OP(=O)(O)O)C1OP(=O)(O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C1(C(C(C(C(C1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C6H18O24P6/c7-1-2(8)4(28-36(23,24)30-34(18,19)20)6(26-32(12,13)14)5(25-31(9,10)11)3(1)27-35(21,22)29-33(15,16)17/h1-8H,(H,21,22)(H,23,24)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3+,4+,5-,6-/m0/s1

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InChIKey

InChI 1.06YTZCXAMBYZGQAA-VTJCEZEHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3S,4R,5S,6S)-2,3-dihydroxy-5,6-bis(phosphonooxy)cyclohexane-1,4-diyl bis[trihydrogen (diphosphate)]
OpenEye OEToolkits 2.0.7[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-2,3-bis(oxidanyl)-4-[oxidanyl(phosphonooxy)phosphoryl]oxy-5,6-diphosphonooxy-cyclohexyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-8t99:
Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with Scyllo-L-1,4-[PP]2-(2,3)IP2, Mg, and Fluoride ion

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