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- ChemComp-NN2: 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NN2
NameName: 1-(2-cyclopropylethyl)-3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1H)-one

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Chemical information

Composition
Formula: C21H18FN3O4S / Number of atoms: 48 / Formula weight: 427.449 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NN2
History
Create componentApr 10, 2006
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 10.04Fc3cc4C(O)=C(C2=Nc1c(cccc1)S(=O)(=O)N2)C(=O)N(c4cc3)CCC5CC5
CACTVS 3.341OC1=C(C(=O)N(CCC2CC2)c3ccc(F)cc13)C4=Nc5ccccc5[S](=O)(=O)N4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)N=C(NS2(=O)=O)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O

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SMILES CANONICAL

CACTVS 3.341OC1=C(C(=O)N(CCC2CC2)c3ccc(F)cc13)C4=Nc5ccccc5[S](=O)(=O)N4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)N=C(NS2(=O)=O)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O

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InChI

InChI 1.03InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)

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InChIKey

InChI 1.03QEMCDXCXSVPAAB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(2-cyclopropylethyl)-3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1H)-one
OpenEye OEToolkits 1.5.01-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-3-yl)-6-fluoro-4-hydroxy-quinolin-2-one

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PDB entries

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PDB-2giq:
Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-2 inhibitor

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