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- ChemComp-J6J: 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: J6J
NameName: 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide

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Chemical information

Composition
Formula: C33H29F2N5O4 / Number of atoms: 73 / Formula weight: 597.611 / Formal charge: 0
Others

5qj1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J6J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QJ1
History
Create componentAug 14, 2018
Initial releaseNov 21, 2018
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 12.01c1(ccc(F)cc1)c2oc6c(c2C(NC)=O)cc(c5ccc(c(C(=O)NC4(c3ncc(cn3)F)CC4)c5)OC)c(c6)NCC
CACTVS 3.385CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6
OpenEye OEToolkits 2.0.6CCNc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc(cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6
OpenEye OEToolkits 2.0.6CCNc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc(cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC

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InChI

InChI 1.03InChI=1S/C33H29F2N5O4/c1-4-37-25-15-27-23(28(31(42)36-2)29(44-27)18-5-8-20(34)9-6-18)14-22(25)19-7-10-26(43-3)24(13-19)30(41)40-33(11-12-33)32-38-16-21(35)17-39-32/h5-10,13-17,37H,4,11-12H2,1-3H3,(H,36,42)(H,40,41)

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InChIKey

InChI 1.03BVKBIOLUEGUBHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide
OpenEye OEToolkits 2.0.66-(ethylamino)-5-[3-[[1-(5-fluoranylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-phenyl]-2-(4-fluorophenyl)-~{N}-methyl-1-benzofuran-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5qj1:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide

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