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- ChemComp-H5S: (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(met... -

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Basic information

EntryDatabase: PDB chemical components / ID: H5S
NameName: (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one

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Chemical information

Composition
Formula: C27H30FN3O6S2 / Number of atoms: 69 / Formula weight: 575.672 / Formal charge: 0
Others

3h5s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H5S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H5S
History
Create componentApr 29, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 10.04Fc1ccc(cc1C)CN5C(=O)C(C3=NS(=O)(=O)c2c4c(ccc23)CCN(C4)S(=O)(=O)C)=C(O)C5C(C)(C)C
CACTVS 3.341Cc1cc(CN2[CH](C(=C(C2=O)C3=N[S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C)ccc1F
OpenEye OEToolkits 1.5.0Cc1cc(ccc1F)CN2C(C(=C(C2=O)C3=NS(=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)O)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.341Cc1cc(CN2[C@H](C(=C(C2=O)C3=N[S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C)ccc1F
OpenEye OEToolkits 1.5.0Cc1cc(ccc1F)CN2[C@H](C(=C(C2=O)C3=NS(=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)O)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C27H30FN3O6S2/c1-15-12-16(6-9-20(15)28)13-31-25(27(2,3)4)23(32)21(26(31)33)22-18-8-7-17-10-11-30(38(5,34)35)14-19(17)24(18)39(36,37)29-22/h6-9,12,25,32H,10-11,13-14H2,1-5H3/t25-/m1/s1

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InChIKey

InChI 1.03YRWZNTIWOPXYQZ-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
OpenEye OEToolkits 1.5.0(5S)-5-tert-butyl-1-[(4-fluoro-3-methyl-phenyl)methyl]-4-hydroxy-3-(8-methylsulfonyl-1,1-dioxo-7,9-dihydro-6H-[1,2]thiazolo[4,5-h]isoquinolin-3-yl)-5H-pyrrol-2-one

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PDB entries

Showing all 1 items

PDB-3h5s:
Hepatitis C virus polymerase NS5B with saccharin inhibitor

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