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- ChemComp-QJ6: (2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-methoxyacetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: QJ6
NameName: (2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-methoxyacetamide

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Chemical information

Composition
Formula: C18H14Cl2N2O2 / Number of atoms: 38 / Formula weight: 361.222 / Formal charge: 0
Others

7giv

Type: non-polymer / PDB classification: HETAIN / Three letter code: QJ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GIV
History
Create componentAug 18, 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 12.01Clc1ccc(cc1Cl)C(OC)C(=O)Nc1cncc2ccccc21
CACTVS 3.385CO[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7COC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3

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SMILES CANONICAL

CACTVS 3.385CO[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7CO[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3

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InChI

InChI 1.06InChI=1S/C18H14Cl2N2O2/c1-24-17(11-6-7-14(19)15(20)8-11)18(23)22-16-10-21-9-12-4-2-3-5-13(12)16/h2-10,17H,1H3,(H,22,23)/t17-/m1/s1

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InChIKey

InChI 1.06HQIMBBKRSDUGNW-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-methoxyacetamide
OpenEye OEToolkits 2.0.7(2~{R})-2-(3,4-dichlorophenyl)-~{N}-isoquinolin-4-yl-2-methoxy-ethanamide

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PDB entries

Showing all 1 items

PDB-7giv:
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-de59a476-2 (Mpro-P0135)

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