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BVD : Summary
Code 
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BVD
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One-letter code 
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X
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Molecule name 
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5-BROMOVINYLDEOXYURIDINE
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Systematic names 
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Formula 
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C11 H13 Br N2 O5
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Formal charge 
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0
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Molecular weight 
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333.135 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO |
SMILES
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CACTVS |
3.341 |
OC[CH]1O[CH](C[CH]1O)N2C=C(C=CBr)C(=O)NC2=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O |
Canonical SMILES
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CACTVS |
3.341 |
OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)CO)O |
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IUPAC InChI  | InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1 |
IUPAC InChI key  | ODZBBRURCPAEIQ-PIXDULNESA-N |
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wwPDB Information |
Atom count 
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32 (19 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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1999-07-08
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Last modified at 
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2011-06-04
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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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