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- ChemComp-Y3J: 5,5-DIFLUOROMETHYL ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: Y3J
NameName: 5,5-difluoromethyl adenosine

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Chemical information

Composition
Formula: C10H11F2N5O3 / Number of atoms: 31 / Formula weight: 287.223 / Formal charge: 0
Others

5fiu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y3J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FIU
History
Create componentOct 5, 2015
Initial releaseDec 23, 2015
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

CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(F)F)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C(F)F)[C@@H](O)[C@@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)C(F)F)O)O)N

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InChI

InChI 1.03InChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5-,6-,10+/m0/s1

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InChIKey

InChI 1.03YQLJSFYLQCBEKY-AVGUDYQDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(fluoranyl)methyl]oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-5fiu:
Binding and structural studies of a 5,5-difluoromethyl adenosine nucleoside with the fluorinase enzyme

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