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- ChemComp-4BD: 5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(h... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4BD
NameName: 5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine

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Chemical information

Composition
Formula: C11H17F2N2O13P3 / Number of atoms: 48 / Formula weight: 516.176 / Formal charge: 0
Others

3gdx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4BD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GDX
History
Create componentMar 20, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Nikkaji / 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

ACDLabs 10.04O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(C(F)(F)P(=O)(O)OP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)C(F)(F)[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(C(F)(F)[P@](=O)(O)OP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C11H17F2N2O13P3/c1-5-3-15(10(18)14-9(5)17)8-2-6(16)7(27-8)4-26-29(19,20)11(12,13)30(21,22)28-31(23,24)25/h3,6-8,16H,2,4H2,1H3,(H,19,20)(H,21,22)(H,14,17,18)(H2,23,24,25)/t6-,7+,8+/m0/s1

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InChIKey

InChI 1.03WQZXQECPJNOPSV-XLPZGREQSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]thymidine
OpenEye OEToolkits 1.5.0[difluoro-(hydroxy-phosphonooxy-phosphoryl)methyl]-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid

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PDB entries

Showing all 1 items

PDB-3gdx:
Dna polymerase beta with a gapped DND substrate and dTMP(CF2)PP

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