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- ChemComp-77Z: 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroqu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 77Z
NameName: 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide

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Chemical information

Composition
Formula: C23H26N4O6S / Number of atoms: 60 / Formula weight: 486.541 / Formal charge: 0
Others

3hhk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 77Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HHK
History
Create componentMay 18, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C2c1ccccc1N(C(=O)C2C4Nc3c(cc(OCC(=O)N)cc3)S(=O)(=O)N4)CCC(C)C
CACTVS 3.341CC(C)CCN1C(=O)[CH]([CH]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14
OpenEye OEToolkits 1.5.0CC(C)CCN1c2ccccc2C(=O)C(C1=O)C3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N

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SMILES CANONICAL

CACTVS 3.341CC(C)CCN1C(=O)[C@@H]([C@@H]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14
OpenEye OEToolkits 1.5.0CC(C)CCN1c2ccccc2C(=O)C(C1=O)[C@@H]3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N

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InChI

InChI 1.03InChI=1S/C23H26N4O6S/c1-13(2)9-10-27-17-6-4-3-5-15(17)21(29)20(23(27)30)22-25-16-8-7-14(33-12-19(24)28)11-18(16)34(31,32)26-22/h3-8,11,13,20,22,25-26H,9-10,12H2,1-2H3,(H2,24,28)/t20-,22-/m1/s1

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InChIKey

InChI 1.03BIRTVLIYTDXUDJ-IFMALSPDSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
OpenEye OEToolkits 1.5.02-[[(3R)-3-[1-(3-methylbutyl)-2,4-dioxo-quinolin-3-yl]-1,1-dioxo-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazin-7-yl]oxy]ethanamide

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PDB entries

Showing all 1 items

PDB-3hhk:
HCV NS5b polymerase complex with a substituted benzothiadizine

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