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- ChemComp-RAV: 5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-trione -

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Basic information

EntryDatabase: PDB chemical components / ID: RAV
NameName: 5-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-trione
Synonyms: Pentobarbital

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Chemical information

Composition
Formula: C11H18N2O3 / Number of atoms: 34 / Formula weight: 226.272 / Formal charge: 0
Others

3rav

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RAV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RAV
History
Create componentApr 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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(=O)NC(=O)C1(C(C)CCC)CC
CACTVS 3.370CCC[CH](C)C1(CC)C(=O)NC(=O)NC1=O
OpenEye OEToolkits 1.7.0CCCC(C)C1(C(=O)NC(=O)NC1=O)CC

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SMILES CANONICAL

CACTVS 3.370CCC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O
OpenEye OEToolkits 1.7.0CCC[C@H](C)C1(C(=O)NC(=O)NC1=O)CC

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InChI

InChI 1.03InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/t7-/m0/s1

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InChIKey

InChI 1.03WEXRUCMBJFQVBZ-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-ethyl-5-[(2S)-pentan-2-yl]pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits 1.7.05-ethyl-5-[(2S)-pentan-2-yl]-1,3-diazinane-2,4,6-trione

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PDB entries

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PDB-3rav:
Horse spleen apo-ferritin with bound Pentobarbital

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