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- ChemComp-TFF: 5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hydroxy)phosphoryl](d... -

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Basic information

EntryDatabase: PDB chemical components / ID: TFF
NameName: 5'-O-[(R)-{[(R)-[difluoro(phosphono)methyl](hydroxy)phosphoryl](difluoro)methyl}(hydroxy)phosphoryl]thymidine

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Chemical information

Composition
Formula: C12H17F4N2O12P3 / Number of atoms: 50 / Formula weight: 550.184 / Formal charge: 0
Others

3lk9

DT

Type: DNA LINKING / PDB classification: ATOMN / Three letter code: TFF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LK9 / Parent comp.: DT
History
Create componentFeb 4, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.352CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)C(F)(F)[P](O)(=O)C(F)(F)[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C(F)(F)P(=O)(C(F)(F)P(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)C(F)(F)[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@@](=O)(C(F)(F)[P@@](=O)(C(F)(F)P(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C12H17F4N2O12P3/c1-5-3-18(10(21)17-9(5)20)8-2-6(19)7(30-8)4-29-33(27,28)12(15,16)31(22,23)11(13,14)32(24,25)26/h3,6-8,19H,2,4H2,1H3,(H,22,23)(H,27,28)(H,17,20,21)(H2,24,25,26)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03HHJYLFURQLSDJT-XLPZGREQSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[[[difluoro-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]methyl]-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-3lk9:
DNA polymerase beta with a gapped DNA substrate and dTMP(CF2)P(CF2)P

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