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- ChemComp-0C2: (3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0C2
NameName: (3S)-6-(2,5-difluorobenzyl)-3-methyl-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: C25H21F2N3O5S / Number of atoms: 57 / Formula weight: 513.513 / Formal charge: 0
Others

3upi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0C2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UPI
History
Create componentNov 29, 2011
External linksUniChem / ChemSpider / 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=S(=O)(NC(=O)c1n(c4c(c1C2=CC=CNC2=O)c3OCC(c3cc4)C)Cc5cc(F)ccc5F)C
CACTVS 3.370C[CH]1COc2c1ccc3n(Cc4cc(F)ccc4F)c(C(=O)N[S](C)(=O)=O)c(C5=CC=CNC5=O)c23
OpenEye OEToolkits 1.7.6CC1COc2c1ccc3c2c(c(n3Cc4cc(ccc4F)F)C(=O)NS(=O)(=O)C)C5=CC=CNC5=O

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1COc2c1ccc3n(Cc4cc(F)ccc4F)c(C(=O)N[S](C)(=O)=O)c(C5=CC=CNC5=O)c23
OpenEye OEToolkits 1.7.6C[C@@H]1COc2c1ccc3c2c(c(n3Cc4cc(ccc4F)F)C(=O)NS(=O)(=O)C)C5=CC=CNC5=O

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InChI

InChI 1.03InChI=1S/C25H21F2N3O5S/c1-13-12-35-23-16(13)6-8-19-21(23)20(17-4-3-9-28-24(17)31)22(25(32)29-36(2,33)34)30(19)11-14-10-15(26)5-7-18(14)27/h3-10,13H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t13-/m1/s1

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InChIKey

InChI 1.03LVGCEDOTDJKOGS-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-6-(2,5-difluorobenzyl)-3-methyl-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide
OpenEye OEToolkits 1.7.6(3S)-6-[[2,5-bis(fluoranyl)phenyl]methyl]-3-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-3upi:
Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors

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