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- ChemComp-28Q: N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 28Q
NameName: N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide

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Chemical information

Composition
Formula: C25H30N2O4S / Number of atoms: 62 / Formula weight: 454.582 / Formal charge: 0
Others

4mk8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MK8
History
Create componentSep 10, 2013
Initial releaseOct 9, 2013
External linksUniChem / ChemSpider / BindingDB / 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=C3C(c1cc(c(OC)c(c1)CCc2ccc(NS(=O)(=O)C)cc2)C(C)(C)C)=CC=CN3
CACTVS 3.385COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(=O)C)C3=CC=CNC3=O

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SMILES CANONICAL

CACTVS 3.385COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=O
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(cc(c1OC)CCc2ccc(cc2)NS(=O)(=O)C)C3=CC=CNC3=O

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InChI

InChI 1.03InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)

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InChIKey

InChI 1.03VQCSFAUVYAVXEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
OpenEye OEToolkits 1.7.6N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxidanylidene-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-4mk8:
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 4 (N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide)

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