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- ChemComp-O4L: N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthala... -

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Basic information

EntryDatabase: PDB chemical components / ID: O4L
NameName: N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

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Chemical information

Composition
Formula: C17H16N4O3 / Number of atoms: 40 / Formula weight: 324.334 / Formal charge: 0
Others

7gf8

Type: non-polymer / PDB classification: HETAIN / Three letter code: O4L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GF8
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 12.01CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc32)c1C
CACTVS 3.385CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc23)c1C
OpenEye OEToolkits 2.0.7Cc1cc(c(n1NC(=O)C2=NNC(=O)c3c2cccc3)C)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3ccccc23)c1C
OpenEye OEToolkits 2.0.7Cc1cc(c(n1NC(=O)C2=NNC(=O)c3c2cccc3)C)C(=O)C

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InChI

InChI 1.06InChI=1S/C17H16N4O3/c1-9-8-14(11(3)22)10(2)21(9)20-17(24)15-12-6-4-5-7-13(12)16(23)19-18-15/h4-8H,1-3H3,(H,19,23)(H,20,24)

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InChIKey

InChI 1.06ZRVUXGAJUNHVRN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
OpenEye OEToolkits 2.0.7~{N}-(3-ethanoyl-2,5-dimethyl-pyrrol-1-yl)-4-oxidanylidene-3~{H}-phthalazine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7gf8:
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 TAT-ENA-80bfd3e5-37 (Mpro-x11587)

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