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- ChemComp-HWD: 2-AMINO-3-(2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID -

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Open data


ID or keywords:

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Basic information

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

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Chemical information

Composition
Formula: C7H9N3O4 / Number of atoms: 23 / Formula weight: 199.164 / Formal charge: 0
Others

1mqj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HWD / Model coordinates PDB-ID: 1MQJ
History
Create componentSep 20, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 10.04O=C(O)C(N)CN1C=CC(=O)NC1=O
CACTVS 3.341N[CH](CN1C=CC(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CN1C=CC(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1

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InChIKey

InChI 1.03FACUYWPMDKTVFU-BYPYZUCNSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1mqj:
Crystal structure of the GluR2 ligand binding core (S1S2J) in complex with willardiine at 1.65 angstroms resolution

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