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- ChemComp-5NU: 5-nitrouracil -

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Basic information

EntryDatabase: PDB chemical components / ID: 5NU
NameName: 5-nitrouracil

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Chemical information

Composition
Formula: C4H3N3O4 / Number of atoms: 14 / Formula weight: 157.084 / Formal charge: 0
Others

4hk6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5NU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HK6
History
Create componentOct 25, 2012
Initial releaseSep 11, 2013
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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 12.01O=C1C([N+]([O-])=O)=CNC(=O)N1
CACTVS 3.370[O-][N+](=O)C1=CNC(=O)NC1=O
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370[O-][N+](=O)C1=CNC(=O)NC1=O
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)

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InChIKey

InChI 1.03TUARVSWVPPVUGS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-nitropyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.65-nitro-1H-pyrimidine-2,4-dione

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PDB entries

Showing all 3 items

PDB-4hk6:
Crystal structure of Cordyceps militaris IDCase in complex with 5-nitro-uracil

PDB-4ws4:
Crystal structure of Mycobacterium tuberculosis uracil-DNA glycosylase in complex with 5-nitrouracil, Form I

PDB-4ws5:
Crystal structure of Mycobacterium tuberculosis uracil-DNA glycosylase in complex with 5-nitrouracil, Form III

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