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- ChemComp-Y67: 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y67
NameName: 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide

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Chemical information

Composition
Formula: C26H20ClN5O2 / Number of atoms: 54 / Formula weight: 469.922 / Formal charge: 0
Others

7lmj

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y67 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LMJ
History
Create componentFeb 8, 2021
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / 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 3.385Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4ccc(cc4)C5=CC=CNC5=O

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4ccc(cc4)C5=CC=CNC5=O

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InChI

InChI 1.03InChI=1S/C26H20ClN5O2/c27-20-6-3-5-18(15-20)16-31(25(33)17-32-24-9-2-1-8-23(24)29-30-32)21-12-10-19(11-13-21)22-7-4-14-28-26(22)34/h1-15H,16-17H2,(H,28,34)

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InChIKey

InChI 1.03OMFBUEFMMHUWOX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7lmj:
SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-(4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl)acetamide

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