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- ChemComp-B5P: N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]... -

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Basic information

EntryDatabase: PDB chemical components / ID: B5P
NameName: N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

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Chemical information

Composition
Formula: C19H22N6O6S2 / Number of atoms: 55 / Formula weight: 494.545 / Formal charge: 0
Others

3h98

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B5P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H98
History
Create componentMay 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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)(Nc1ccc2c(c1)S(=O)(=O)N=C(N2)C4=C(O)n3ccnc3N(C4=O)CCC(C)C)C
CACTVS 3.341CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
OpenEye OEToolkits 1.5.0CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O

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SMILES CANONICAL

CACTVS 3.341CC(C)CCN1C(=O)C(=C(O)n2ccnc12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
OpenEye OEToolkits 1.5.0CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O

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InChI

InChI 1.03InChI=1S/C19H22N6O6S2/c1-11(2)6-8-24-17(26)15(18(27)25-9-7-20-19(24)25)16-21-13-5-4-12(22-32(3,28)29)10-14(13)33(30,31)23-16/h4-5,7,9-11,22,27H,6,8H2,1-3H3,(H,21,23)

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InChIKey

InChI 1.03HJSHQVOBZCLIRI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
OpenEye OEToolkits 1.5.0N-[3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-imidazo[2,1-b]pyrimidin-6-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-3h98:
Crystal structure of HCV NS5b 1b with (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyrimidine derivative

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