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- ChemComp-N9I: 2-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)ac... -

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Basic information

EntryDatabase: PDB chemical components / ID: N9I
NameName: 2-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetamide

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Chemical information

Composition
Formula: C17H19N3O / Number of atoms: 40 / Formula weight: 281.352 / Formal charge: 0
Others

7ge7

Type: non-polymer / PDB classification: HETAIN / Three letter code: N9I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GE7
History
Create componentAug 16, 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 12.01Cc1ccncc1CC(=O)Nc1cccc2CCNCc21
CACTVS 3.385Cc1ccncc1CC(=O)Nc2cccc3CCNCc23
OpenEye OEToolkits 2.0.7Cc1ccncc1CC(=O)Nc2cccc3c2CNCC3

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SMILES CANONICAL

CACTVS 3.385Cc1ccncc1CC(=O)Nc2cccc3CCNCc23
OpenEye OEToolkits 2.0.7Cc1ccncc1CC(=O)Nc2cccc3c2CNCC3

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InChI

InChI 1.06InChI=1S/C17H19N3O/c1-12-5-7-18-10-14(12)9-17(21)20-16-4-2-3-13-6-8-19-11-15(13)16/h2-5,7,10,19H,6,8-9,11H2,1H3,(H,20,21)

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InChIKey

InChI 1.06IICDEQKQIDLVOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetamide
OpenEye OEToolkits 2.0.72-(4-methylpyridin-3-yl)-~{N}-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-7ge7:
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 ADA-UCB-6c2cb422-3 (Mpro-x11354)

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