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- ChemComp-Y6J: ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y6J
NameName: ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C23H21N5O2S / Number of atoms: 52 / Formula weight: 431.51 / Formal charge: 0
Others

7lme

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y6J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LME
History
Create componentFeb 8, 2021
Initial releaseAug 11, 2021
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

CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)C5CC5)cc4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)C5CC5

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SMILES CANONICAL

CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(NC(=O)C5CC5)cc4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)NC(=O)C5CC5

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InChI

InChI 1.03InChI=1S/C23H21N5O2S/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30)

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InChIKey

InChI 1.03OCKMJWOFMCSMEX-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7gd3:
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-c59291d4-3 (Mpro-x10870)

PDB-7lme:
SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide

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