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- ChemComp-2N5: 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2N5
NameName: 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide

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Chemical information

Composition
Formula: C20H21FN2O5S / Number of atoms: 50 / Formula weight: 420.455 / Formal charge: 0
Others

4nld

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2N5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NLD
History
Create componentDec 9, 2013
Initial releaseMar 19, 2014
External linksUniChem / ChemSpider / DrugBank / 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)(Nc3c(OC(C)C)cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C
CACTVS 3.385CNC(=O)c1c(oc2cc(N[S](C)(=O)=O)c(OC(C)C)cc12)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6CC(C)Oc1cc2c(cc1NS(=O)(=O)C)oc(c2C(=O)NC)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1c(oc2cc(N[S](C)(=O)=O)c(OC(C)C)cc12)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6CC(C)Oc1cc2c(cc1NS(=O)(=O)C)oc(c2C(=O)NC)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)

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InChIKey

InChI 1.03VBRUONUESYTIDA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
OpenEye OEToolkits 1.7.62-(4-fluorophenyl)-N-methyl-6-(methylsulfonylamino)-5-propan-2-yloxy-1-benzofuran-3-carboxamide

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PDB entries

Showing all 2 items

PDB-4nld:
Crystal structure of the hepatitis C virus NS5B RNA-dependent RNA polymerase complex with BMS-791325 also known as (1aR,12bS)-8-cyclohexyl-n-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide and 2-(4-fluorophenyl)-n-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide

PDB-5pzk:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-(4-FLUOROPHENYL)-N-METHYL-6-[(METHYLSULFONYL)AMINO]-5-(PROPAN-2-YLOXY)-1-BENZOFURAN-3-CARBOXAMIDE

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