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- ChemComp-BVD: 5-BROMOVINYLDEOXYURIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: BVD
NameName: 5-bromovinyldeoxyuridine
Commentantivirus*YM

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Chemical information

Composition
Formula: C11H13BrN2O5 / Number of atoms: 32 / Formula weight: 333.135 / Formal charge: 0
Others

1ki8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BVD / Model coordinates PDB-ID: 1KI8
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)N2C=C(C=CBr)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)CO)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ODZBBRURCPAEIQ-PIXDULNESA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(E)-2-bromoethenyl]-2'-deoxyuridine
OpenEye OEToolkits 1.5.05-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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PDB entries

Showing all 2 items

PDB-1ki8:
CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH 5-BROMOVINYLDEOXYURIDINE

PDB-2vqs:
Structural Studies of Nucleoside Analog and Feedback Inhibitor Binding to Drosophila Melanogaster Multisubstrate Deoxyribonucleoside Kinase

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