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- ChemComp-IX6: (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IX6
NameName: (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide

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Chemical information

Composition
Formula: C30H32FN3O6S / Number of atoms: 73 / Formula weight: 581.655 / Formal charge: 0
Others

3hkw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IX6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HKW
History
Create componentJun 1, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Fc1cc(OCC(=C)/C)ccc1C4C5=C(Nc2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O)=O)(C)C
CACTVS 3.341CC(=C)COc1ccc([CH]2N(C(=O)c3nc(C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C)C5)c(F)c1
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C(C2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)C)O

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SMILES CANONICAL

CACTVS 3.341CC(=C)COc1ccc([C@@H]2N(C(=O)c3nc(C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C)C5)c(F)c1
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C([C@@H]2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)C)O

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InChI

InChI 1.03InChI=1S/C30H32FN3O6S/c1-16(2)14-39-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-41(28,37)38)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)40-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3/t27-/m0/s1

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InChIKey

InChI 1.03NNKOFEVRZHVHLU-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
OpenEye OEToolkits 1.5.0(2,5-dimethyl-1,3-oxazol-4-yl)-[(5S)-5-[2-fluoro-4-(2-methylprop-2-enoxy)phenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone

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PDB entries

Showing all 2 items

PDB-3hkw:
HCV NS5B genotype 1a in complex with 1,5 benzodiazepine inhibitor 6

PDB-3hky:
HCV NS5B polymerase genotype 1b in complex with 1,5 benzodiazepine 6

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