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- ChemComp-28O: 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 28O
NameName: 3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one

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Chemical information

Composition
Formula: C16H19NO2 / Number of atoms: 38 / Formula weight: 257.328 / Formal charge: 0
Others

4mk7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MK7
History
Create componentSep 10, 2013
Initial releaseOct 9, 2013
External linksUniChem / ChemSpider / ChEMBL / 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=C2C(c1cc(c(OC)cc1)C(C)(C)C)=CC=CN2
CACTVS 3.385COc1ccc(cc1C(C)(C)C)C2=CC=CNC2=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(ccc1OC)C2=CC=CNC2=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1C(C)(C)C)C2=CC=CNC2=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(ccc1OC)C2=CC=CNC2=O

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InChI

InChI 1.03InChI=1S/C16H19NO2/c1-16(2,3)13-10-11(7-8-14(13)19-4)12-6-5-9-17-15(12)18/h5-10H,1-4H3,(H,17,18)

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InChIKey

InChI 1.03JFZKILSPVGSTPQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one
OpenEye OEToolkits 1.7.63-(3-tert-butyl-4-methoxy-phenyl)-1H-pyridin-2-one

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PDB entries

Showing all 1 items

PDB-4mk7:
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 2 (3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one)

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