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- ChemComp-H59: N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-h... -

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Basic information

EntryDatabase: PDB chemical components / ID: H59
NameName: N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide

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Chemical information

Composition
Formula: C26H30FN3O6S2 / Number of atoms: 68 / Formula weight: 563.661 / Formal charge: 0
Others

3h59

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H59 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H59
History
Create componentApr 29, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Fc1ccc(cc1C)CN4C(=O)C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)=C(O)C4C(C)(C)CC
CACTVS 3.341CCC(C)(C)[CH]1N(Cc2ccc(F)c(C)c2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
OpenEye OEToolkits 1.5.0CCC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O

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SMILES CANONICAL

CACTVS 3.341CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
OpenEye OEToolkits 1.5.0CCC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O

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InChI

InChI 1.03InChI=1S/C26H30FN3O6S2/c1-6-26(3,4)24-23(31)22(25(32)30(24)13-16-7-9-18(27)15(2)11-16)20-14-38(35,36)21-12-17(29-37(5,33)34)8-10-19(21)28-20/h7-12,14,24,28-29,31H,6,13H2,1-5H3/t24-/m1/s1

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InChIKey

InChI 1.03FIWSMJXHIVIUAK-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
OpenEye OEToolkits 1.5.0N-[3-[(5S)-1-[(4-fluoro-3-methyl-phenyl)methyl]-4-hydroxy-5-(2-methylbutan-2-yl)-2-oxo-5H-pyrrol-3-yl]-1,1-dioxo-4H-benzo[b][1,4]thiazin-7-yl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-3h59:
Hepatitis C virus polymerase NS5B with thiazine inhibitor 2

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