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- ChemComp-4MS: N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4MS
NameName: N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzis
Synonyms: N-{3-[5-tert-Butyl-1-(3-chloro-4-fluoro-benzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxo-1H-1lambda6-benzo

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Chemical information

Composition
Formula: C24H25ClFN3O6S2 / Number of atoms: 62 / Formula weight: 570.053 / Formal charge: 0
Others

3d5m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4MS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D5M
History
Create componentJun 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 10.04Fc1ccc(cc1Cl)CN4C(=O)C(C3=NS(=O)(=O)c2c(cccc23)CNS(=O)(=O)C)=C(O)C4C(C)(C)C
CACTVS 3.341CC(C)(C)[CH]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34
OpenEye OEToolkits 1.5.0CC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)Cl)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c(CN[S](C)(=O)=O)cccc34
OpenEye OEToolkits 1.5.0CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)Cl)F)C3=NS(=O)(=O)c4c3cccc4CNS(=O)(=O)C)O

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InChI

InChI 1.03InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-13-8-9-17(26)16(25)10-13)19-15-7-5-6-14(11-27-36(4,32)33)21(15)37(34,35)28-19/h5-10,22,27,30H,11-12H2,1-4H3/t22-/m1/s1

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InChIKey

InChI 1.03OOHPVZYDADHCHM-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
OpenEye OEToolkits 1.5.0N-[[3-[(5S)-5-tert-butyl-1-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-2-oxo-5H-pyrrol-3-yl]-1,1-dioxo-1,2-benzothiazol-7-yl]methyl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-3d5m:
Crystal structure of HCV NS5B polymerase with a novel pyridazinone inhibitor

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