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- ChemComp-RQO: 4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: RQO
NameName: 4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide

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Chemical information

Composition
Formula: C20H18ClN3O2 / Number of atoms: 44 / Formula weight: 367.829 / Formal charge: 0
Others

7gmx

Type: non-polymer / PDB classification: HETAIN / Three letter code: RQO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GMX
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 12.01CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
CACTVS 3.385CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

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InChI

InChI 1.06InChI=1S/C20H18ClN3O2/c1-24(2)20(26)14-6-7-15-11-22-12-18(17(15)10-14)23-19(25)9-13-4-3-5-16(21)8-13/h3-8,10-12H,9H2,1-2H3,(H,23,25)

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InChIKey

InChI 1.06CAOMTBMUDFASIS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide
OpenEye OEToolkits 2.0.74-[2-(3-chlorophenyl)ethanoylamino]-~{N},~{N}-dimethyl-isoquinoline-6-carboxamide

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PDB entries

Showing all 1 items

PDB-7gmx:
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-90fd5f68-21 (Mpro-P2229)

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