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- ChemComp-2OU: (2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphono... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 2OU
NameName: (2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid

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Chemical information

Composition
Formula: C15H25O22P5 / Number of atoms: 67 / Formula weight: 712.215 / Formal charge: 0
Others

4nzn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2OU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NZN
History
Create componentDec 18, 2013
Other modificationMar 26, 2014
Initial releaseApr 2, 2014
External linksUniChem / ChemSpider / Brenda / 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)CC(=O)OC2C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc1ccccc1)C(OP(=O)(O)O)C2OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)CC(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OC(=O)CP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)CC(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[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)OC(=O)CP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C15H25O22P5/c16-9(7-38(17,18)19)33-11-14(36-41(26,27)28)12(34-39(20,21)22)10(32-6-8-4-2-1-3-5-8)13(35-40(23,24)25)15(11)37-42(29,30)31/h1-5,10-15H,6-7H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t10-,11+,12+,13-,14+,15-

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InChIKey

InChI 1.03KVXFVNYXADEMDE-FYYZZUKCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
OpenEye OEToolkits 1.7.6[2-oxidanylidene-2-[(2R,3R,5S,6S)-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-ethyl]phosphonic acid

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PDB entries

Showing all 1 items

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

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