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- ChemComp-BVP: (E)-5-(2-BROMOVINYL)-2'-DEOXYURIDINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: BVP
NameName: (E)-5-(2-bromovinyl)-2'-deoxyuridine-5'-monophosphate / Synonyms: BVDU-MP

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Chemical information

Composition
Formula: C11H14BrN2O8P / Number of atoms: 37 / Formula weight: 413.115 / Formal charge: 0
Others

1osn

DU

Type: DNA LINKING / PDB classification: ATOMN / One letter code: U / Three letter code: BVP / Model coordinates PDB-ID: 1OSN / Parent comp.: DU
History
Create componentMar 31, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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)COP(=O)(O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(C=CBr)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)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)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1

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InChIKey

InChI 1.03LKWCVKAHHUJPQO-PIXDULNESA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(E)-2-bromoethenyl]-2'-deoxyuridine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-1osn:
Crystal structure of Varicella zoster virus thymidine kinase in complex with BVDU-MP and ADP

PDB-2jaw:
Crystal structure of D41N variant of human mitochondrial 5'(3')- deoxyribonucleotidase (mdN) in complex with 5-bromovinyldeoxyuridine 5'-monophosphate

PDB-2w0s:
Crystal structure of vaccinia virus thymidylate kinase bound to brivudin-5'-monophosphate

PDB-4xsc:
Complex structure of thymidylate synthase from varicella zoster virus with a phosphorylated BVDU

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