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- ChemComp-QL3: N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(isoquin... -

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Basic information

EntryDatabase: PDB chemical components / ID: QL3
NameName: N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(isoquinolin-4-yl)acetamide

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Chemical information

Composition
Formula: C25H21ClN4O2 / Number of atoms: 53 / Formula weight: 444.913 / Formal charge: 0
Others

7gj9

Type: non-polymer / PDB classification: HETAIN / Three letter code: QL3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GJ9
History
Create componentAug 18, 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 12.01O=C(C)Nc1ccc(cn1)N(Cc1cccc(Cl)c1)C(=O)Cc1cncc2ccccc21
CACTVS 3.385CC(=O)Nc1ccc(cn1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1ccc(cn1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4

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InChI

InChI 1.06InChI=1S/C25H21ClN4O2/c1-17(31)29-24-10-9-22(15-28-24)30(16-18-5-4-7-21(26)11-18)25(32)12-20-14-27-13-19-6-2-3-8-23(19)20/h2-11,13-15H,12,16H2,1H3,(H,28,29,31)

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InChIKey

InChI 1.06LTNIKFLJOUNFAI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-acetamidopyridin-3-yl)-N-[(3-chlorophenyl)methyl]-2-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.7~{N}-(6-acetamidopyridin-3-yl)-~{N}-[(3-chlorophenyl)methyl]-2-isoquinolin-4-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-7gj9:
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-c3a96089-4 (Mpro-P0186)

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