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

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Basic information

EntryDatabase: PDB chemical components / ID: ZKS
NameName: (1R,2R,3R,4R,5R,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

7mof

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZKS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MOF
History
Create componentMay 3, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / Metabolights / 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 12.01O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=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-/m1/s1

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InChIKey

InChI 1.03UPHPWXPNZIOZJL-XCMZKKERSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7mof:
Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) Cys150Ser in complex with 6-diphosphoinositol 1,2,3,4,5-pentakisphosphate 6-InsP7

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