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- ChemComp-Y6G: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y6G
NameName: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide

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Chemical information

Composition
Formula: C22H18N6OS / Number of atoms: 48 / Formula weight: 414.483 / Formal charge: 0
Others

7lmg

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y6G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LMG
History
Create componentFeb 8, 2021
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]cn5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5c[nH]cn5

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SMILES CANONICAL

CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5c[nH]cn5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5c[nH]cn5

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InChI

InChI 1.03InChI=1S/C22H18N6OS/c29-22(13-28-21-4-2-1-3-19(21)25-26-28)27(12-16-9-10-30-14-16)18-7-5-17(6-8-18)20-11-23-15-24-20/h1-11,14-15H,12-13H2,(H,23,24)

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InChIKey

InChI 1.03XZJQABWECIWHRU-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7lmf:
SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide

PDB-7lmg:
SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide

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