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- ChemComp-P4R: (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: P4R
NameName: (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione

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Chemical information

Composition
Formula: C20H14ClN3O3 / Number of atoms: 41 / Formula weight: 379.796 / Formal charge: 0
Others

7ggp

Type: non-polymer / PDB classification: HETAIN / Three letter code: P4R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GGP
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 12.01Clc1ccc2OCCC3(NC(=O)N(C3=O)c3cncc4ccccc43)c2c1
CACTVS 3.385Clc1ccc2OCC[C]3(NC(=O)N(C3=O)c4cncc5ccccc45)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)NC3=O

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SMILES CANONICAL

CACTVS 3.385Clc1ccc2OCC[C@]3(NC(=O)N(C3=O)c4cncc5ccccc45)c2c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O

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InChI

InChI 1.06InChI=1S/C20H14ClN3O3/c21-13-5-6-17-15(9-13)20(7-8-27-17)18(25)24(19(26)23-20)16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8H2,(H,23,26)/t20-/m0/s1

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InChIKey

InChI 1.06FSSOHAWMSBZQQQ-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione
OpenEye OEToolkits 2.0.7(4~{S})-6-chloranyl-3'-isoquinolin-4-yl-spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione

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PDB entries

Showing all 3 items

PDB-7ggp:
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 VLA-UCB-29506327-1 (Mpro-x12686)

PDB-7ghu:
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 VLA-UCB-29506327-1 (Mpro-P0022)

PDB-7gix:
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 VLA-UNK-cf7facf1-1 (Mpro-P0143)

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