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- ChemComp-28M: N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 28M
NameName: N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide

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Chemical information

Composition
Formula: C25H32N4O4S / Number of atoms: 66 / Formula weight: 484.611 / Formal charge: 0
Others

4mib

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MIB
History
Create componentSep 10, 2013
Initial releaseMay 7, 2014
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=C1c3c2ncc(cc2c(OC)c(c3)C(C)(C)C)N4CCC(C4)CNS(=O)(=O)C
CACTVS 3.385COc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[CH](CN[S](C)(=O)=O)C4
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c2c(c1OC)cc(cn2)N3CCC(C3)CNS(=O)(=O)C)C4=CC=CNC4=O

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SMILES CANONICAL

CACTVS 3.385COc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[C@H](CN[S](C)(=O)=O)C4
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c2c(c1OC)cc(cn2)N3CC[C@@H](C3)CNS(=O)(=O)C)C4=CC=CNC4=O

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InChI

InChI 1.03InChI=1S/C25H32N4O4S/c1-25(2,3)21-12-19(18-7-6-9-26-24(18)30)22-20(23(21)33-4)11-17(14-27-22)29-10-8-16(15-29)13-28-34(5,31)32/h6-7,9,11-12,14,16,28H,8,10,13,15H2,1-5H3,(H,26,30)/t16-/m1/s1

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InChIKey

InChI 1.03QFGZCAFYEYRDGG-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide
OpenEye OEToolkits 1.7.6N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxidanylidene-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-4mib:
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with Compound 48 (N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide)

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