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- ChemComp-OQL: (4R)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OQL
NameName: (4R)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

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Chemical information

Composition
Formula: C19H16ClN3O / Number of atoms: 40 / Formula weight: 337.803 / Formal charge: 0
Others

7gg6

Type: non-polymer / PDB classification: HETAIN / Three letter code: OQL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GG6
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 12.01Clc1ccc2NCCC(c2c1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385Clc1ccc2NCC[CH](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C3CCNc4c3cc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2NCC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C19H16ClN3O/c20-13-5-6-17-16(9-13)15(7-8-22-17)19(24)23-18-11-21-10-12-3-1-2-4-14(12)18/h1-6,9-11,15,22H,7-8H2,(H,23,24)/t15-/m1/s1

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InChIKey

InChI 1.06TUZBEGQKTWHIIP-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-6-chloranyl-~{N}-isoquinolin-4-yl-1,2,3,4-tetrahydroquinoline-4-carboxamide

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PDB entries

Showing all 3 items

PDB-7gg6:
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 ALP-POS-477dc5b7-2 (Mpro-x12171)

PDB-7ggq:
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 EDJ-MED-92e193ae-1 (Mpro-x12692)

PDB-7gi0:
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 EDJ-MED-92e193ae-1 (Mpro-P0034)

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