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- ChemComp-RLH: 2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RLH
NameName: 2-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide

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Chemical information

Composition
Formula: C23H24ClN3O2 / Number of atoms: 53 / Formula weight: 409.909 / Formal charge: 0
Others

7gmn

Type: non-polymer / PDB classification: HETAIN / Three letter code: RLH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GMN
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)Nc1cncc2cc(OCCN3CCCC3)ccc21
CACTVS 3.385Clc1cccc(CC(=O)Nc2cncc3cc(OCCN4CCCC4)ccc23)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)OCCN4CCCC4

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(CC(=O)Nc2cncc3cc(OCCN4CCCC4)ccc23)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)OCCN4CCCC4

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InChI

InChI 1.06InChI=1S/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28)

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InChIKey

InChI 1.06MIPAPSMIEZDAGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3-chlorophenyl)-N-{7-[2-(pyrrolidin-1-yl)ethoxy]isoquinolin-4-yl}acetamide
OpenEye OEToolkits 2.0.72-(3-chlorophenyl)-~{N}-[7-(2-pyrrolidin-1-ylethoxy)isoquinolin-4-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-7gmn:
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-90fd5f68-14 (Mpro-P2205)

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