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- ChemComp-BWD: 2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPI... -

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Basic information

EntryDatabase: PDB chemical components / ID: BWD
NameName: 2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-propionic acid
Synonyms: BROMO-WILLARDIINE

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Chemical information

Composition
Formula: C7H8BrN3O4 / Number of atoms: 23 / Formula weight: 278.06 / Formal charge: 0
Others

1mqh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BWD / Model coordinates PDB-ID: 1MQH
History
Create componentSep 19, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(O)C(N)CN1C=C(Br)C(=O)NC1=O
CACTVS 3.341N[CH](CN1C=C(Br)C(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)Br

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Br

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InChI

InChI 1.03InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

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InChIKey

InChI 1.03AEKIJKSVXKWGRJ-BYPYZUCNSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine
OpenEye OEToolkits 1.5.0(2S)-2-amino-3-(5-bromo-2,4-dioxo-pyrimidin-1-yl)propanoic acid

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PDB entries

Showing all 3 items

PDB-1mqh:
Crystal Structure of the GluR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine at 1.8 Angstroms Resolution

PDB-1mxu:
CRYSTAL STRUCTURE OF THE GLUR2 LIGAND BINDING CORE (S1S2J) in complex with bromo-willardiine (Control for the crystal titration experiments)

PDB-1my3:
crystal structure of glutamate receptor ligand-binding core in complex with bromo-willardiine in the Zn crystal form

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