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- ChemComp-RBX: (4S)-6-chloro-2-[ethyl(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: RBX
NameName: (4S)-6-chloro-2-[ethyl(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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Chemical information

Composition
Formula: C22H23ClN4O3S / Number of atoms: 54 / Formula weight: 458.961 / Formal charge: 0
Others

7gln

Type: non-polymer / PDB classification: HETAIN / Three letter code: RBX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GLN
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 12.01CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
CACTVS 3.385CCN(C)[S](=O)(=O)N1C[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7CCN(C)S(=O)(=O)N1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3cccc4)Cl

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SMILES CANONICAL

CACTVS 3.385CCN(C)[S](=O)(=O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7CCN(C)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl

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InChI

InChI 1.06InChI=1S/C22H23ClN4O3S/c1-3-26(2)31(29,30)27-13-16-8-9-17(23)10-19(16)20(14-27)22(28)25-21-12-24-11-15-6-4-5-7-18(15)21/h4-12,20H,3,13-14H2,1-2H3,(H,25,28)/t20-/m1/s1

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InChIKey

InChI 1.06PKNUWHGBAIVWIT-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-6-chloro-2-[ethyl(methyl)sulfamoyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7(4~{S})-6-chloranyl-2-[ethyl(methyl)sulfamoyl]-~{N}-isoquinolin-4-yl-3,4-dihydro-1~{H}-isoquinoline-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7gln:
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-5cd9ea36-16 (Mpro-P1991)

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