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- ChemComp-OVX: 1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: OVX
NameName: 1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-one

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Chemical information

Composition
Formula: C20H16ClN3O2 / Number of atoms: 42 / Formula weight: 365.813 / Formal charge: 0
Others

7ggg

Type: non-polymer / PDB classification: HETAIN / Three letter code: OVX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GGG
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 12.01O=C(c1cncc2ccccc21)N1CC(=O)N(CC1)c1cccc(Cl)c1
CACTVS 3.385Clc1cccc(c1)N2CCN(CC2=O)C(=O)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)c4cccc(c4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1)N2CCN(CC2=O)C(=O)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)c4cccc(c4)Cl

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InChI

InChI 1.06InChI=1S/C20H16ClN3O2/c21-15-5-3-6-16(10-15)24-9-8-23(13-19(24)25)20(26)18-12-22-11-14-4-1-2-7-17(14)18/h1-7,10-12H,8-9,13H2

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InChIKey

InChI 1.06OMBIOAUKLYASJI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-one
OpenEye OEToolkits 2.0.71-(3-chlorophenyl)-4-isoquinolin-4-ylcarbonyl-piperazin-2-one

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PDB entries

Showing all 2 items

PDB-7ggg:
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 ERI-UCB-d6de1f3c-2 (Mpro-x12582)

PDB-7ghs:
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 ERI-UCB-d6de1f3c-2 (Mpro-P0018)

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