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- ChemComp-PUU: (4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroqui... -

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Basic information

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

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Chemical information

Composition
Formula: C21H18ClN3O2 / Number of atoms: 45 / Formula weight: 379.84 / Formal charge: 0
Others

7ggy

Type: non-polymer / PDB classification: HETAIN / Three letter code: PUU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GGY
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 12.01CC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cncc2ccccc21
CACTVS 3.385CC(=O)N1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CC[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc14
OpenEye OEToolkits 2.0.7CC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4

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InChI

InChI 1.06InChI=1S/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27)/t17-/m1/s1

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InChIKey

InChI 1.06OYAZCEPXBNBUAT-QGZVFWFLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-7ggy:
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-966f8da6-2 (Mpro-x12717)

PDB-7giz:
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 EDG-MED-5d232de5-4 (Mpro-P0148)

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