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- ChemComp-YUT: {difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(pho... -

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Basic information

EntryDatabase: PDB chemical components / ID: YUT
NameName: {difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid

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Chemical information

Composition
Formula: C7H19F2O26P7 / Number of atoms: 61 / Formula weight: 774.023 / Formal charge: 0
Others

8g9e

Type: non-polymer / PDB classification: HETAIN / Three letter code: YUT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G9E
History
Create componentFeb 22, 2023
Initial releaseJan 3, 2024
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 12.01OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)C(F)(F)P(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)C(F)(F)[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)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(C(F)(F)P(=O)(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)[C@H](O[P](O)(=O)C(F)(F)[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](C1OP(=O)(C(F)(F)P(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.06InChI=1S/C7H19F2O26P7/c8-7(9,36(10,11)12)37(13,14)30-1-2(31-38(15,16)17)4(33-40(21,22)23)6(35-42(27,28)29)5(34-41(24,25)26)3(1)32-39(18,19)20/h1-6H,(H,13,14)(H2,10,11,12)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/t1-,2-,3+,4+,5-,6+

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InChIKey

InChI 1.06WXRZISRVPNTHSS-QWBQGLJISA-N

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SYSTEMATIC NAME

ACDLabs 12.01{difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid
OpenEye OEToolkits 2.0.7[bis(fluoranyl)-[oxidanyl-[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-8g9c:
Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5- difluoromethylenebisphosphonate inositol pentakisphosphate (5-PCF2P-IP5), an analogue of 5-InsP7

PDB-8g9e:
Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with AMP-PNP and 5-(PCF2P)-IP5, an analog of 5-IP7

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