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- ChemComp-ORO: OROTIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: ORO
NameName: orotic acid

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Chemical information

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

1d3g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ORO / Model coordinates PDB-ID: 1D3G
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / 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 10.04O=C(O)C1=CC(=O)NC(=O)N1
CACTVS 3.341OC(=O)C1=CC(=O)NC(=O)N1
OpenEye OEToolkits 1.5.0C1=C(NC(=O)NC1=O)C(=O)O

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SMILES CANONICAL

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

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InChI

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

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InChIKey

InChI 1.03PXQPEWDEAKTCGB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.5.02,6-dioxo-3H-pyrimidine-4-carboxylic acid

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