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- ChemComp-28L: N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 28L
NameName: N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide

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Chemical information

Composition
Formula: C27H29N3O5S / Number of atoms: 65 / Formula weight: 507.601 / Formal charge: 0
Others

4mia

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 28L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MIA
History
Create componentSep 10, 2013
Initial releaseMay 7, 2014
External linksUniChem / ChemSpider / PubChem / 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=C4N=C(OC)CC=C4c3cc(c(OC)c2c3ncc(c1ccc(NS(=O)(=O)C)cc1)c2)C(C)(C)C
CACTVS 3.385COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c2c(c1OC)cc(cn2)c3ccc(cc3)NS(=O)(=O)C)C4=CCC(=NC4=O)OC

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SMILES CANONICAL

CACTVS 3.385COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c2c(c1OC)cc(cn2)c3ccc(cc3)NS(=O)(=O)C)C4=CCC(=NC4=O)OC

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InChI

InChI 1.03InChI=1S/C27H29N3O5S/c1-27(2,3)22-14-20(19-11-12-23(34-4)29-26(19)31)24-21(25(22)35-5)13-17(15-28-24)16-7-9-18(10-8-16)30-36(6,32)33/h7-11,13-15,30H,12H2,1-6H3

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InChIKey

InChI 1.03WIFOHKJFYGHEDH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
OpenEye OEToolkits 1.7.6N-[4-[6-tert-butyl-5-methoxy-8-(2-methoxy-6-oxidanylidene-3H-pyridin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-4mia:
Hepatitis C Virus polymerase NS5B genotype 1b (BK) in complex with RG7109 (N-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide)

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