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- ChemComp-Y6D: 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y6D
NameName: 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide

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Chemical information

Composition
Formula: C24H19N5OS / Number of atoms: 50 / Formula weight: 425.506 / Formal charge: 0
Others

7lmh

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LMH
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(cc4)c5cccnc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5cccnc5

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SMILES CANONICAL

CACTVS 3.385O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)c5cccnc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc4)c5cccnc5

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InChI

InChI 1.03InChI=1S/C24H19N5OS/c30-24(16-29-23-6-2-1-5-22(23)26-27-29)28(15-18-11-13-31-17-18)21-9-7-19(8-10-21)20-4-3-12-25-14-20/h1-14,17H,15-16H2

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InChIKey

InChI 1.03LHBIUOYHJIXRST-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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