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- ChemComp-RIU: 2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: RIU
NameName: 2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide

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Chemical information

Composition
Formula: C21H22ClN3O2 / Number of atoms: 49 / Formula weight: 383.871 / Formal charge: 0
Others

7gmb

Type: non-polymer / PDB classification: HETAIN / Three letter code: RIU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GMB
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 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OCCN(C)C
CACTVS 3.385CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
OpenEye OEToolkits 2.0.7CN(C)CCOc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
OpenEye OEToolkits 2.0.7CN(C)CCOc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

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InChI

InChI 1.06InChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-7-6-16-13-23-14-20(19(16)12-18)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)

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InChIKey

InChI 1.06XNJZKRXHKUJCAT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide
OpenEye OEToolkits 2.0.72-(3-chlorophenyl)-~{N}-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-7gmb:
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-90fd5f68-31 (Mpro-P2144)

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