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- ChemComp-0C1: 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0C1
NameName: 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide

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Chemical information

Composition
Formula: C24H19F2N3O5S / Number of atoms: 54 / Formula weight: 499.487 / Formal charge: 0
Others

3uph

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0C1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UPH
History
Create componentNov 29, 2011
External linksUniChem / ChemSpider / 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=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCCc3cc4)Cc5cc(F)ccc5F)C
CACTVS 3.370C[S](=O)(=O)NC(=O)c1n(Cc2cc(F)ccc2F)c3ccc4CCOc4c3c1C5=CC=CNC5=O
OpenEye OEToolkits 1.7.6CS(=O)(=O)NC(=O)c1c(c2c(n1Cc3cc(ccc3F)F)ccc4c2OCC4)C5=CC=CNC5=O

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SMILES CANONICAL

CACTVS 3.370C[S](=O)(=O)NC(=O)c1n(Cc2cc(F)ccc2F)c3ccc4CCOc4c3c1C5=CC=CNC5=O
OpenEye OEToolkits 1.7.6CS(=O)(=O)NC(=O)c1c(c2c(n1Cc3cc(ccc3F)F)ccc4c2OCC4)C5=CC=CNC5=O

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InChI

InChI 1.03InChI=1S/C24H19F2N3O5S/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-7,9,11H,8,10,12H2,1H3,(H,27,30)(H,28,31)

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InChIKey

InChI 1.03GPKCKCQUVBOYCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
OpenEye OEToolkits 1.7.66-[[2,5-bis(fluoranyl)phenyl]methyl]-N-methylsulfonyl-8-(2-oxidanylidene-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxamide

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PDB entries

Showing all 1 items

PDB-3uph:
Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors

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