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- ChemComp-BRU: 5-BROMO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: BRU
NameName: 5-bromo-2'-deoxyuridine-5'-monophosphate

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Chemical information

Composition
Formula: C9H12BrN2O8P / Number of atoms: 33 / Formula weight: 387.078 / Formal charge: 0
Others

1a35

DU

UBR

Type: DNA LINKING / PDB classification: ATOMN / One letter code: U / Three letter code: BRU / Model coordinates PDB-ID: 1A35 / Parent comp.: DU / Replaces: UBR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04BrC=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(Br)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)Br)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(Br)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

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InChIKey

InChI 1.03LHLHVDBXXZVYJT-RRKCRQDMSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-1o27:
Crystal structure of Thymidylate Synthase Complementing Protein (TM0449) from Thermotoga maritima with FAD and BrdUMP at 2.3 A resolution

PDB-2af6:
Crystal structure of Mycobacterium tuberculosis Flavin dependent thymidylate synthase (Mtb ThyX) in the presence of co-factor FAD and substrate analog 5-Bromo-2'-Deoxyuridine-5'-Monophosphate (BrdUMP)

PDB-4p5b:
Crystal structure of a UMP/dUMP methylase PolB from Streptomyces cacaoi bound with 5-Br dUMP

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