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- ChemComp-5CU: 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CU
NameName: 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

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Chemical information

Composition
Formula: C5H4N2O4 / Number of atoms: 15 / Formula weight: 156.096 / Formal charge: 0
Others

4lal

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5CU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LAL
History
Create componentJul 4, 2013
Initial releaseOct 2, 2013
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / NMRShiftDB / 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 12.01O=C1C(C(=O)O)=CNC(=O)N1
CACTVS 3.385OC(=O)C1=CNC(=O)NC1=O
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=O)N1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=CNC(=O)NC1=O
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=O)N1)C(=O)O

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InChI

InChI 1.03InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

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InChIKey

InChI 1.03ZXYAAVBXHKCJJB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
OpenEye OEToolkits 1.7.62,4-bis(oxidanylidene)-1H-pyrimidine-5-carboxylic acid

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PDB entries

Showing all 4 items

PDB-4lal:
Crystal structure of Cordyceps militaris IDCase D323A mutant in complex with 5-carboxyl-uracil

PDB-4lam:
Crystal structure of Cordyceps militaris IDCase D323N mutant in complex with 5-carboxyl-uracil

PDB-8i65:
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with isoorotic acid (2,4-Dihydroxypyrimidine-5-carboxylic Acid), Form I

PDB-8i66:
Crystal structure of Mycobacterium tuberculosis Uracil-DNA glycosylase in complex with isoorotic acid (2,4-Dihydroxypyrimidine-5-carboxylic Acid) and citric acid, Form I

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