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DUX : Summary
Code
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DUX
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One-letter code
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X
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Molecule name
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2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE
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Synonyms
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1-{(2S,5S)-4-FLUORO-5-[(TRITYLOXY)METHYL]TETRAHYDROFURAN-2-YL}PYRIMIDINE-2,4(1H,3H)-DIONE
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Systematic names
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Formula
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C28 H25 F N2 O4
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Formal charge
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0
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Molecular weight
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472.508 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1NC(=O)N(C=C1)C2OC(C(F)C2)COC(c3ccccc3)(c4ccccc4)c5ccccc5 |
SMILES
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CACTVS |
3.341 |
F[CH]1C[CH](O[CH]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4C(CC(O4)N5C=CC(=O)NC5=O)F |
Canonical SMILES
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CACTVS |
3.341 |
F[C@H]1C[C@@H](O[C@@H]1COC(c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=O)NC5=O)F |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | GJNIPWYJQUGERM-BFLUCZKCSA-N |
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wwPDB Information |
Atom count
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60 (35 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2004-05-05
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Last modified at
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2021-03-13
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Status
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Released
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Obsoleted
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Not Assigned
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