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- ChemComp-2OV: (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2OV
NameName: (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]

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Chemical information

Composition
Formula: C20H28O18P4 / Number of atoms: 70 / Formula weight: 680.321 / Formal charge: 0
Others

4nzo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2OV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NZO
History
Create componentDec 18, 2013
Other modificationMar 26, 2014
Initial releaseApr 2, 2014
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)OC3C(OCc1ccccc1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc2)C3OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc3ccccc3)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)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](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](OCc3ccccc3)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C20H28O18P4/c21-39(22,23)35-17-15(33-11-13-7-3-1-4-8-13)18(36-40(24,25)26)20(38-42(30,31)32)16(19(17)37-41(27,28)29)34-12-14-9-5-2-6-10-14/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t15-,16+,17-,18+,19-,20+

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InChIKey

InChI 1.03ZTUVPCVFCISGDF-YUNYCSSDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.7.6[(1R,3S,4S,6R)-2,5-bis(phenylmethoxy)-3,4,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4nzo:
Crystal structure of the catalytic domain of PPIP5K2 in complex with AMPPNP and 2,5-DI-O-BN-INSP4

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