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- ChemComp-OJ9: 2-(5-chloro-1-benzofuran-7-yl)-N-(isoquinolin-4-yl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: OJ9
NameName: 2-(5-chloro-1-benzofuran-7-yl)-N-(isoquinolin-4-yl)acetamide

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Chemical information

Composition
Formula: C19H13ClN2O2 / Number of atoms: 37 / Formula weight: 336.772 / Formal charge: 0
Others

7gfu

Type: non-polymer / PDB classification: HETAIN / Three letter code: OJ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GFU
History
Create componentAug 17, 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 12.01Clc1cc2ccoc2c(c1)CC(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1cc(CC(=O)Nc2cncc3ccccc23)c4occc4c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc4c3occ4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cc(CC(=O)Nc2cncc3ccccc23)c4occc4c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc4c3occ4)Cl

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InChI

InChI 1.06InChI=1S/C19H13ClN2O2/c20-15-7-12-5-6-24-19(12)14(8-15)9-18(23)22-17-11-21-10-13-3-1-2-4-16(13)17/h1-8,10-11H,9H2,(H,22,23)

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InChIKey

InChI 1.06BSHOYSAYHBYYEY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(5-chloro-1-benzofuran-7-yl)-N-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.72-(5-chloranyl-1-benzofuran-7-yl)-~{N}-isoquinolin-4-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-7gfu:
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-bbbbc21a-3 (Mpro-x11831)

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