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- ChemComp-OGF: 2-(1H-benzotriazol-1-yl)-N-[4-(methylcarbamamido)phenyl]-N-[(thio... -

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Basic information

EntryDatabase: PDB chemical components / ID: OGF
NameName: 2-(1H-benzotriazol-1-yl)-N-[4-(methylcarbamamido)phenyl]-N-[(thiophen-3-yl)methyl]acetamide

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Chemical information

Composition
Formula: C21H20N6O2S / Number of atoms: 50 / Formula weight: 420.488 / Formal charge: 0
Others

7gfo

Type: non-polymer / PDB classification: HETAIN / Three letter code: OGF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7GFO
History
Create componentAug 17, 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(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(NC(=O)NC)cc1
CACTVS 3.385CNC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 2.0.7CNC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 2.0.7CNC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3

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InChI

InChI 1.06InChI=1S/C21H20N6O2S/c1-22-21(29)23-16-6-8-17(9-7-16)26(12-15-10-11-30-14-15)20(28)13-27-19-5-3-2-4-18(19)24-25-27/h2-11,14H,12-13H2,1H3,(H2,22,23,29)

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InChIKey

InChI 1.06VEPQAUCCEYXBOH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(1H-benzotriazol-1-yl)-N-[4-(methylcarbamamido)phenyl]-N-[(thiophen-3-yl)methyl]acetamide
OpenEye OEToolkits 2.0.72-(benzotriazol-1-yl)-~{N}-[4-(methylcarbamoylamino)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide

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PDB entries

Showing all 1 items

PDB-7gfo:
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 ROB-IMP-e811baff-1 (Mpro-x11798)

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