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- ChemComp-5IP: (1R,2R,3R,4R,5S,6S)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAK... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5IP
NameName: (1R,2R,3R,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
Synonyms: D-MYO-INS(1,2,3,5,6)P5

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Chemical information

Composition
Formula: C6H17O21P5 / Number of atoms: 49 / Formula weight: 580.055 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5IP
History
Create componentAug 28, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O=P(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
CACTVS 3.341O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.5.0C1([C@@H]([C@H](C([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(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+/m1/s1

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InChIKey

InChI 1.03CTPQAXVNYGZUAJ-RTWKJESVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3R,4R,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.5.0[(1R,2S,4R,5R)-3-hydroxy-2,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-2i5f:
Crystal structure of the C-terminal PH domain of pleckstrin in complex with D-myo-Ins(1,2,3,5,6)P5

PDB-3moz:
Structure of the PTP-like phytase from Selenomonas ruminantium in complex with myo-inositol (1,2,3,5,6)pentakisphosphate

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