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- ChemComp-JFD: 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: JFD
NameName: 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione
Synonyms: 6-amino-5-bromopyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C4H4BrN3O2 / Number of atoms: 14 / Formula weight: 205.997 / Formal charge: 0
Others

3e0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JFD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E0Q
History
Create componentAug 5, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / 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 10.04BrC=1C(=O)NC(=O)NC=1N
CACTVS 3.341NC1=C(Br)C(=O)NC(=O)N1
OpenEye OEToolkits 1.5.0C1(=C(NC(=O)NC1=O)N)Br

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SMILES CANONICAL

CACTVS 3.341NC1=C(Br)C(=O)NC(=O)N1
OpenEye OEToolkits 1.5.0C1(=C(NC(=O)NC1=O)N)Br

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InChI

InChI 1.03InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)

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InChIKey

InChI 1.03FSLBEEVCUZFKRL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-amino-5-bromopyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.06-amino-5-bromo-1H-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-3e0q:
Crystal structure of Schistosoma mansoni purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor

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