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- ChemComp-RYB: 1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: RYB
NameName: 1-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile

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Chemical information

Composition
Formula: C30H32ClN5O4S / Number of atoms: 73 / Formula weight: 594.124 / Formal charge: 0
Others

7gnh

Type: non-polymer / PDB classification: HETAIN / Three letter code: RYB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GNH
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 12.01CN(C)CCOc1cc2c(cc1)cncc2N1CCC2(CN(Cc3ccc(Cl)cc32)S(=O)(=O)CC2(C#N)CC2)C1=O
CACTVS 3.385CN(C)CCOc1ccc2cncc(N3CC[C]4(CN(Cc5ccc(Cl)cc45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1
OpenEye OEToolkits 2.0.7CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N

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SMILES CANONICAL

CACTVS 3.385CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(Cc5ccc(Cl)cc45)[S](=O)(=O)CC6(CC6)C#N)C3=O)c2c1
OpenEye OEToolkits 2.0.7CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N

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InChI

InChI 1.06InChI=1S/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/t30-/m1/s1

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InChIKey

InChI 1.06FLBSSPVVUCLCOS-SSEXGKCCSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[(3'S)-6-chloro-1'-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile
OpenEye OEToolkits 2.0.71-[[(4~{S})-6-chloranyl-1'-[6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl]-2'-oxidanylidene-spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-7gnh:
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-853c0ffa-9 (Mpro-P2649)

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