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

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Basic information

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

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Chemical information

Composition
Formula: C24H25N3O5S / Number of atoms: 58 / Formula weight: 467.537 / Formal charge: 0
Others

4mk9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MK9
History
Create componentSep 10, 2013
Initial releaseOct 9, 2013
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=CC=C1c4cc(c2nc3cc(ccc3o2)NS(=O)(=O)C)c(OC)c(c4)C(C)(C)C
CACTVS 3.385COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)c3oc4ccc(N[S](C)(=O)=O)cc4n3
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(cc(c1OC)c2nc3cc(ccc3o2)NS(=O)(=O)C)C4=CC=CNC4=O

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SMILES CANONICAL

CACTVS 3.385COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)c3oc4ccc(N[S](C)(=O)=O)cc4n3
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(cc(c1OC)c2nc3cc(ccc3o2)NS(=O)(=O)C)C4=CC=CNC4=O

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InChI

InChI 1.03InChI=1S/C24H25N3O5S/c1-24(2,3)18-12-14(16-7-6-10-25-22(16)28)11-17(21(18)31-4)23-26-19-13-15(27-33(5,29)30)8-9-20(19)32-23/h6-13,27H,1-5H3,(H,25,28)

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InChIKey

InChI 1.03OCGFAZQFHNUKAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4mk9:
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with inhibitor 12 (N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide)

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