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- ChemComp-RRO: 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: RRO
NameName: 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Synonyms: 5-bromoorotic acid

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Chemical information

Composition
Formula: C5H3BrN2O4 / Number of atoms: 15 / Formula weight: 234.992 / Formal charge: 0
Others

3w1m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RRO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W1M
History
Create componentNov 19, 2012
Initial releaseNov 20, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / CompTox / 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=C1NC(C(=O)O)=C(Br)C(=O)N1
CACTVS 3.370OC(=O)C1=C(Br)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6C1(=C(NC(=O)NC1=O)C(=O)O)Br

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SMILES CANONICAL

CACTVS 3.370OC(=O)C1=C(Br)C(=O)NC(=O)N1
OpenEye OEToolkits 1.7.6C1(=C(NC(=O)NC1=O)C(=O)O)Br

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InChI

InChI 1.03InChI=1S/C5H3BrN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)

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InChIKey

InChI 1.03YQYHIPBLZSIHDI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.65-bromanyl-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3w1m:
Crystal structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with 5-bromoorotate

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