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- ChemComp-QIM: (4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: QIM
NameName: (4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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Chemical information

Composition
Formula: C20H17ClN2O4S / Number of atoms: 45 / Formula weight: 416.878 / Formal charge: 0
Others

7giq

Type: non-polymer / PDB classification: HETAIN / Three letter code: QIM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GIQ
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 12.01CS(=O)(=O)c1cc2c(cc1)cncc2NC(=O)C1CCOc2ccc(Cl)cc21
CACTVS 3.385C[S](=O)(=O)c1ccc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)cc34)c2c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c2c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C20H17ClN2O4S/c1-28(25,26)14-4-2-12-10-22-11-18(16(12)9-14)23-20(24)15-6-7-27-19-5-3-13(21)8-17(15)19/h2-5,8-11,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1

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InChIKey

InChI 1.06ULOCCHXCKCKCRD-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{R})-6-chloranyl-~{N}-(6-methylsulfonylisoquinolin-4-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7giq:
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 BEN-DND-c852c98b-5 (Mpro-P0124)

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