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- ChemComp-1PD: 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1PD
NameName: 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia
Synonyms: 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxo-2H-1,2,4-benzothiadi

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Chemical information

Composition
Formula: C21H22N6O6S2 / Number of atoms: 57 / Formula weight: 518.566 / Formal charge: 0
Others

3bsa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1PD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BSA
History
Create componentJan 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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=C4N(N=C(c1scnc1)C(O)=C4C3=Nc2c(cc(OCC(=O)N)cc2)S(=O)(=O)N3)CCC(C)C
CACTVS 3.341CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)O)c4scnc4
OpenEye OEToolkits 1.5.0CC(C)CCN1C(=O)C(=C(C(=N1)c2cncs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N

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SMILES CANONICAL

CACTVS 3.341CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)O)c4scnc4
OpenEye OEToolkits 1.5.0CC(C)CCN1C(=O)C(=C(C(=N1)c2cncs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N

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InChI

InChI 1.03InChI=1S/C21H22N6O6S2/c1-11(2)5-6-27-21(30)17(19(29)18(25-27)14-8-23-10-34-14)20-24-13-4-3-12(33-9-16(22)28)7-15(13)35(31,32)26-20/h3-4,7-8,10-11,29H,5-6,9H2,1-2H3,(H2,22,28)(H,24,26)

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InChIKey

InChI 1.03BHOZAPTZGMCFHG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
OpenEye OEToolkits 1.5.02-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)pyridazin-4-yl]-1,1-dioxo-2H-benzo[e][1,2,4]thiadiazin-7-yl]oxy]ethanamide

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PDB entries

Showing all 1 items

PDB-3bsa:
Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor

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