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- ChemComp-8XV: 2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydr... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 8XV
NameName: 2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide

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Chemical information

Composition
Formula: C23H21FN4O6S / Number of atoms: 56 / Formula weight: 500.499 / Formal charge: 0
Others

5pzl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8XV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PZL
History
Create componentMar 17, 2017
Modify synonymsApr 20, 2017
Initial releaseMay 10, 2017
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01c15c(C(O)=C(C(=O)N1CCC2CC2)C4=NS(c3cc(ccc3N4)OCC(=O)N)(=O)=O)cc(cc5)F
CACTVS 3.385NC(=O)COc1ccc2NC(=N[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(CCC5CC5)C3=O
OpenEye OEToolkits 1.7.6c1cc2c(cc1OCC(=O)N)S(=O)(=O)N=C(N2)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O

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SMILES CANONICAL

CACTVS 3.385NC(=O)COc1ccc2NC(=N[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(CCC5CC5)C3=O
OpenEye OEToolkits 1.7.6c1cc2c(cc1OCC(=O)N)S(=O)(=O)N=C(N2)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O

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InChI

InChI 1.03InChI=1S/C23H21FN4O6S/c24-13-3-6-17-15(9-13)21(30)20(23(31)28(17)8-7-12-1-2-12)22-26-16-5-4-14(34-11-19(25)29)10-18(16)35(32,33)27-22/h3-6,9-10,12,30H,1-2,7-8,11H2,(H2,25,29)(H,26,27)

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InChIKey

InChI 1.03KGIYADYGSQVIFX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide
OpenEye OEToolkits 1.7.62-[[3-[1-(2-cyclopropylethyl)-6-fluoranyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl]-1,1-bis(oxidanylidene)-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]ethanamide

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PDB entries

Showing all 1 items

PDB-5pzl:
CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-({3-[1-(2-CYCLOPROPYLETHYL)-6-FLUORO-4-HYDROXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL]-1,1-DIOXO-1,4-DIHYDRO-1LAMBDA~6~,2,4-BENZOTHIADIAZIN-7-YL}OXY)ACETAMIDE

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