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- ChemComp-QJR: 2-(3,4-dichlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: QJR
NameName: 2-(3,4-dichlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide

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Chemical information

Composition
Formula: C16H11Cl2N3O / Number of atoms: 33 / Formula weight: 332.184 / Formal charge: 0
Others

7gj1

Type: non-polymer / PDB classification: HETAIN / Three letter code: QJR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GJ1
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 12.01Clc1ccc(cc1Cl)CC(=O)Nc1cncc2cnccc21
CACTVS 3.385Clc1ccc(CC(=O)Nc2cncc3cnccc23)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(=O)Nc2cncc3c2ccnc3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(CC(=O)Nc2cncc3cnccc23)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(=O)Nc2cncc3c2ccnc3)Cl)Cl

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InChI

InChI 1.06InChI=1S/C16H11Cl2N3O/c17-13-2-1-10(5-14(13)18)6-16(22)21-15-9-20-8-11-7-19-4-3-12(11)15/h1-5,7-9H,6H2,(H,21,22)

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InChIKey

InChI 1.06IOZNTHKFTJIBSE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3,4-dichlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide
OpenEye OEToolkits 2.0.72-(3,4-dichlorophenyl)-~{N}-(2,7-naphthyridin-4-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-7gj1:
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 VLA-UNK-82501c2c-1 (Mpro-P0153)

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