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- ChemComp-MVR: N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-N-[4-(pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: MVR
NameName: N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-N-[4-(pyridin-2-yl)phenyl]acetamide

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Chemical information

Composition
Formula: C23H21N5O / Number of atoms: 50 / Formula weight: 383.446 / Formal charge: 0
Others

7gdo

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GDO
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 12.01Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(cc2)c2ccccn2)n1
CACTVS 3.385Cn1ccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4ccccn4)n1
OpenEye OEToolkits 2.0.7Cn1ccc(n1)CN(c2ccc(cc2)c3ccccn3)C(=O)Cc4cccnc4

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SMILES CANONICAL

CACTVS 3.385Cn1ccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4ccccn4)n1
OpenEye OEToolkits 2.0.7Cn1ccc(n1)CN(c2ccc(cc2)c3ccccn3)C(=O)Cc4cccnc4

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InChI

InChI 1.06InChI=1S/C23H21N5O/c1-27-14-11-20(26-27)17-28(23(29)15-18-5-4-12-24-16-18)21-9-7-19(8-10-21)22-6-2-3-13-25-22/h2-14,16H,15,17H2,1H3

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InChIKey

InChI 1.06SMTCZNNYBUKPMF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-N-[4-(pyridin-2-yl)phenyl]acetamide
OpenEye OEToolkits 2.0.7~{N}-[(1-methylpyrazol-3-yl)methyl]-2-pyridin-3-yl-~{N}-(4-pyridin-2-ylphenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-7gdo:
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 ALP-POS-c0c213c9-14 (Mpro-x11164)

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