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- ChemComp-3MS: N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3MS
NameName: N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7
Synonyms: N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo

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Chemical information

Composition
Formula: C20H23N5O6S2 / Number of atoms: 56 / Formula weight: 493.557 / Formal charge: 0
Others

3co9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3MS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CO9
History
Create componentApr 1, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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)C4=C(O)c3cccn3N(C4=O)CCC(C)C)C
CACTVS 3.341CC(C)CCN1n2cccc2C(=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(c2n1ccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.341CC(C)CCN1n2cccc2C(=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(c2n1ccc2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)

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InChIKey

InChI 1.03FTVCONULIKITPZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
OpenEye OEToolkits 1.5.0N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-pyrrolo[2,1-f]pyridazin-3-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-3co9:
Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor

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