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- ChemComp-N35: N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: N35
NameName: N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
Synonyms: N-{3-[5-Hydroxy-2-(3-methyl-butyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydro-pyridazin-4-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo[1,2,4]thiadiazin-7-yl}-methanesulfonamide

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Chemical information

Composition
Formula: C21H28N6O6S2 / Number of atoms: 63 / Formula weight: 524.614 / Formal charge: 0
Others

3e51

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N35 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E51
History
Create componentAug 15, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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 10.04O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)N4CCCC4)C
CACTVS 3.341CC(C)CCN1N=C(N2CCCC2)C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
OpenEye OEToolkits 1.5.0CC(C)CCN1C(=O)C(=C(C(=N1)N2CCCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)CCN1N=C(N2CCCC2)C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
OpenEye OEToolkits 1.5.0CC(C)CCN1C(=O)C(=C(C(=N1)N2CCCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C21H28N6O6S2/c1-13(2)8-11-27-21(29)17(18(28)20(23-27)26-9-4-5-10-26)19-22-15-7-6-14(24-34(3,30)31)12-16(15)35(32,33)25-19/h6-7,12-13,24,28H,4-5,8-11H2,1-3H3,(H,22,25)

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InChIKey

InChI 1.03QUWPELVBLLLYGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
OpenEye OEToolkits 1.5.0N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-pyrrolidin-1-yl-pyridazin-4-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-3e51:
Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor

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