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- ChemComp-NQ3: (1M,3P)-1-(3-chlorophenyl)-3-(4-methylpyridin-3-yl)-1,3-dihydro-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQ3
NameName: (1M,3P)-1-(3-chlorophenyl)-3-(4-methylpyridin-3-yl)-1,3-dihydro-2H-imidazol-2-one

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Chemical information

Composition
Formula: C15H12ClN3O / Number of atoms: 32 / Formula weight: 285.728 / Formal charge: 0
Others

7gel

Type: non-polymer / PDB classification: HETAIN / Three letter code: NQ3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GEL
History
Create componentAug 16, 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 12.01Clc1cccc(c1)N1C=CN(c2cnccc2C)C1=O
CACTVS 3.385Cc1ccncc1N2C=CN(c3cccc(Cl)c3)C2=O
OpenEye OEToolkits 2.0.7Cc1ccncc1N2C=CN(C2=O)c3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccncc1N2C=CN(c3cccc(Cl)c3)C2=O
OpenEye OEToolkits 2.0.7Cc1ccncc1N2C=CN(C2=O)c3cccc(c3)Cl

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InChI

InChI 1.06InChI=1S/C15H12ClN3O/c1-11-5-6-17-10-14(11)19-8-7-18(15(19)20)13-4-2-3-12(16)9-13/h2-10H,1H3

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InChIKey

InChI 1.06NCRWUWJGTHEGCI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1M,3P)-1-(3-chlorophenyl)-3-(4-methylpyridin-3-yl)-1,3-dihydro-2H-imidazol-2-one
OpenEye OEToolkits 2.0.71-(3-chlorophenyl)-3-(4-methylpyridin-3-yl)imidazol-2-one

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PDB entries

Showing all 1 items

PDB-7gel:
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 JAG-UCB-cedd89ab-1 (Mpro-x11475)

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