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- ChemComp-T18: N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquin... -

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Basic information

EntryDatabase: PDB chemical components / ID: T18
NameName: N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide

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Chemical information

Composition
Formula: C25H19F2N3O6S2 / Number of atoms: 57 / Formula weight: 559.562 / Formal charge: 0
Others

3g86

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T18 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G86
History
Create componentFeb 26, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / 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 10.04Fc1ccc(cc1)CN4c5ccc(F)cc5C(O)=C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)C4=O
CACTVS 3.341C[S](=O)(=O)Nc1ccc2NC(=C[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(N2)C3=C(c4cc(ccc4N(C3=O)Cc5ccc(cc5)F)F)O

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)Nc1ccc2NC(=C[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(Cc5ccc(F)cc5)C3=O
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(N2)C3=C(c4cc(ccc4N(C3=O)Cc5ccc(cc5)F)F)O

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InChI

InChI 1.03InChI=1S/C25H19F2N3O6S2/c1-37(33,34)29-17-7-8-19-22(11-17)38(35,36)13-20(28-19)23-24(31)18-10-16(27)6-9-21(18)30(25(23)32)12-14-2-4-15(26)5-3-14/h2-11,13,28-29,31H,12H2,1H3

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InChIKey

InChI 1.03SNCZSOMZWKLZNB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
OpenEye OEToolkits 1.5.0N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-quinolin-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-3g86:
Hepatitis C virus polymerase NS5B (BK 1-570) with thiazine inhibitor

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