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- ChemComp-RD5: 2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquino... -

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Basic information

EntryDatabase: PDB chemical components / ID: RD5
NameName: 2-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide

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Chemical information

Composition
Formula: C19H18ClN3O3S / Number of atoms: 45 / Formula weight: 403.883 / Formal charge: 0
Others

7glu

Type: non-polymer / PDB classification: HETAIN / Three letter code: RD5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GLU
History
Create componentAug 22, 2023
Initial releaseNov 8, 2023
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 12.01CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc21
CACTVS 3.385C[S](=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23
OpenEye OEToolkits 2.0.7CS(=O)(=O)NCc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23
OpenEye OEToolkits 2.0.7CS(=O)(=O)NCc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl

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InChI

InChI 1.06InChI=1S/C19H18ClN3O3S/c1-27(25,26)22-11-13-6-7-16(20)8-15(13)9-19(24)23-18-12-21-10-14-4-2-3-5-17(14)18/h2-8,10,12,22H,9,11H2,1H3,(H,23,24)

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InChIKey

InChI 1.06NPWJYOOGEVTHDL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(5-chloro-2-{[(methanesulfonyl)amino]methyl}phenyl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.72-[5-chloranyl-2-(methylsulfonylaminomethyl)phenyl]-~{N}-isoquinolin-4-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-7glu:
Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-6479a3a9-2 (Mpro-P2028)

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