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- ChemComp-ZM2: (1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclo... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZM2
NameName: (1R,2S,3R,4R,5S,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

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Chemical information

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

7tn4

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZM2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TN4
History
Create componentJan 21, 2022
Initial releaseJun 15, 2022
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 12.01O=P(O)(O)OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)OP(=O)(O)O
CACTVS 3.385O[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)O

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SMILES CANONICAL

CACTVS 3.385O[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](C1O)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/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m0/s1

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InChIKey

InChI 1.03FFZGWHDHUIRNPY-PTQMNWPWSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7tn4:
Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 3-diphosphoinositol 1,2,4,5-tetrakisphosphate (3-PP-IP4), Mg and Fluoride ion

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