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- ChemComp-2YN: (1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-di... -

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Basic information

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

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Chemical information

Composition
Formula: C6H20O30P8 / Number of atoms: 64 / Formula weight: 819.995 / Formal charge: 0
Others

4q4d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2YN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q4D
History
Create componentApr 17, 2014
Initial releaseAug 6, 2014
External linksUniChem / ChemSpider / Brenda / ChEBI / Nikkaji / 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)OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=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[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6C1(C(C(C(C(C1OP(=O)(O)O)OP(=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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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[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(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 1.03HHQOOERQSFJGEP-ZSIQDKGESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)]
OpenEye OEToolkits 1.7.6[(1R,3S,4S,6S)-3-[oxidanyl(phosphonooxy)phosphoryl]oxy-2,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4q4d:
Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with AMP-PNP and synthetic 3,5-(PP)2-IP4 (3,5-IP8)

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