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- ChemComp-T0W: 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: T0W
NameName: 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide
Synonyms: 2-(1H-1,2,3-benzotriazol-1-yl)-N-ethyl-N-[(furan-3-yl)methyl]acetamide

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Chemical information

Composition
Formula: C15H16N4O2 / Number of atoms: 37 / Formula weight: 284.313 / Formal charge: 0
Others

7b77

Type: non-polymer / PDB classification: HETAIN / Three letter code: T0W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B77
History
Create componentDec 9, 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 3.385CCN(Cc1cocc1)C(=O)Cn2nnc3ccccc23
OpenEye OEToolkits 2.0.7CCN(Cc1ccoc1)C(=O)Cn2c3ccccc3nn2

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SMILES CANONICAL

CACTVS 3.385CCN(Cc1cocc1)C(=O)Cn2nnc3ccccc23
OpenEye OEToolkits 2.0.7CCN(Cc1ccoc1)C(=O)Cn2c3ccccc3nn2

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InChI

InChI 1.03InChI=1S/C15H16N4O2/c1-2-18(9-12-7-8-21-11-12)15(20)10-19-14-6-4-3-5-13(14)16-17-19/h3-8,11H,2,9-10H2,1H3

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InChIKey

InChI 1.03IKYIQYHISJXELQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7b77:
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8

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