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- ChemComp-2AL: 1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA -

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Basic information

EntryDatabase: PDB chemical components / ID: 2AL
NameName: 1-(2,5-dioxo-2,5-dihydro-1H-imidazol-4-yl)urea / Synonyms: ALLANTOIN

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Chemical information

Composition
Formula: C4H4N4O3 / Number of atoms: 15 / Formula weight: 156.1 / Formal charge: 0
Others

2fxl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2AL / Model coordinates PDB-ID: 2FXL
History
Create componentFeb 7, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / PubChem / 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=C1C(=NC(=O)N1)NC(=O)N
CACTVS 3.341NC(=O)NC1=NC(=O)NC1=O
OpenEye OEToolkits 1.5.0C1(=O)C(=NC(=O)N1)NC(=O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C4H4N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h(H4,5,6,7,8,9,10,11)

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InChIKey

InChI 1.03MFAONEQLPARJAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(2,5-dioxo-2,5-dihydro-1H-imidazol-4-yl)urea
OpenEye OEToolkits 1.5.0(2,5-dioxoimidazol-4-yl)urea

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PDB entries

Showing all 4 items

PDB-2fxl:
Urate oxidase from aspergillus flavus complexed with allantoin

PDB-2o73:
Structure of OHCU decarboxylase in complex with allantoin

PDB-3o7j:
Crystal structure of 2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline decarboxylase from Klebsiella pneumoniae

PDB-3qvk:
Allantoin racemase from Klebsiella pneumoniae

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