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- ChemComp-QD9: N-[(3-chlorophenyl)methyl]-N-[5-(dimethylamino)pyridin-2-yl]-2-(i... -

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Basic information

EntryDatabase: PDB chemical components / ID: QD9
NameName: N-[(3-chlorophenyl)methyl]-N-[5-(dimethylamino)pyridin-2-yl]-2-(isoquinolin-4-yl)acetamide

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Chemical information

Composition
Formula: C25H23ClN4O / Number of atoms: 54 / Formula weight: 430.929 / Formal charge: 0
Others

7gi7

Type: non-polymer / PDB classification: HETAIN / Three letter code: QD9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GI7
History
Create componentAug 18, 2023
Initial releaseNov 8, 2023
External linksUniChem / ChemSpider / BindingDB / 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 12.01CN(C)c1cnc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cncc2ccccc21
CACTVS 3.385CN(C)c1ccc(nc1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CN(C)c1ccc(nc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(nc1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
OpenEye OEToolkits 2.0.7CN(C)c1ccc(nc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4

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InChI

InChI 1.06InChI=1S/C25H23ClN4O/c1-29(2)22-10-11-24(28-16-22)30(17-18-6-5-8-21(26)12-18)25(31)13-20-15-27-14-19-7-3-4-9-23(19)20/h3-12,14-16H,13,17H2,1-2H3

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InChIKey

InChI 1.06UJFDJUBIAPUKQV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3-chlorophenyl)methyl]-N-[5-(dimethylamino)pyridin-2-yl]-2-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.7~{N}-[(3-chlorophenyl)methyl]-~{N}-[5-(dimethylamino)pyridin-2-yl]-2-isoquinolin-4-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-7gi7:
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 MAT-POS-6c284e65-1 (Mpro-P0057)

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