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- ChemComp-DUX: 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: DUX
NameName: 2,3-deoxy-3-fluoro-5-O-trityluridine
Synonyms: 1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE

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Chemical information

Composition
Formula: C28H25FN2O4 / Number of atoms: 60 / Formula weight: 472.508 / Formal charge: 0
Others

1vyq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DUX / Model coordinates PDB-ID: 1VYQ
History
Create componentMay 5, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / SureChEMBL / 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=C1NC(=O)N(C=C1)C2OC(C(F)C2)COC(c3ccccc3)(c4ccccc4)c5ccccc5
CACTVS 3.341F[CH]1C[CH](O[CH]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4C(CC(O4)N5C=CC(=O)NC5=O)F

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SMILES CANONICAL

CACTVS 3.341F[C@H]1C[C@@H](O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=O)NC5=O)F

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InChI

InChI 1.03InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1

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InChIKey

InChI 1.03GJNIPWYJQUGERM-BFLUCZKCSA-N

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SYSTEMATIC NAME

ACDLabs 10.042',3'-dideoxy-3'-fluoro-5'-O-trityluridine
OpenEye OEToolkits 1.5.01-[(2R,4S,5R)-4-fluoro-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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PDB entries

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PDB-1vyq:
Novel inhibitors of Plasmodium Falciparum dUTPase provide a platform for anti-malarial drug design

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