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- ChemComp-SQ2: 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one -

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Basic information

EntryDatabase: PDB chemical components / ID: SQ2
NameName: 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one
Synonyms: 2-(benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone

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Chemical information

Composition
Formula: C14H18N4O / Number of atoms: 37 / Formula weight: 258.319 / Formal charge: 0
Others

7b2j

Type: non-polymer / PDB classification: HETAIN / Three letter code: SQ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B2J
History
Create componentNov 27, 2020
Initial releaseFeb 23, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC1CCN(CC1)C(=O)Cn2nnc3ccccc23
OpenEye OEToolkits 2.0.7CC1CCN(CC1)C(=O)Cn2c3ccccc3nn2

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SMILES CANONICAL

CACTVS 3.385CC1CCN(CC1)C(=O)Cn2nnc3ccccc23
OpenEye OEToolkits 2.0.7CC1CCN(CC1)C(=O)Cn2c3ccccc3nn2

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InChI

InChI 1.03InChI=1S/C14H18N4O/c1-11-6-8-17(9-7-11)14(19)10-18-13-5-3-2-4-12(13)15-16-18/h2-5,11H,6-10H2,1H3

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InChIKey

InChI 1.03CTUYCKVPYLPOTM-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7b2j:
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5

PDB-7gg9:
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 ANT-DIA-62e4526e-1 (Mpro-x12204)

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