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- ChemComp-US8: 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: US8
NameName: 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide
Synonyms: 2-acetamido-~{N}-cyclopropyl-5-phenyl-thiophene-3-carboxamide

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Chemical information

Composition
Formula: C16H16N2O2S / Number of atoms: 37 / Formula weight: 300.375 / Formal charge: 0
Others

7ntv

Type: non-polymer / PDB classification: HETAIN / Three letter code: US8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NTV
History
Create componentMar 10, 2021
Initial releaseJun 16, 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 3.385CC(=O)Nc1sc(cc1C(=O)NC2CC2)c3ccccc3
OpenEye OEToolkits 2.0.7CC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NC3CC3

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SMILES CANONICAL

CACTVS 3.385CC(=O)Nc1sc(cc1C(=O)NC2CC2)c3ccccc3
OpenEye OEToolkits 2.0.7CC(=O)Nc1c(cc(s1)c2ccccc2)C(=O)NC3CC3

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InChI

InChI 1.03InChI=1S/C16H16N2O2S/c1-10(19)17-16-13(15(20)18-12-7-8-12)9-14(21-16)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,17,19)(H,18,20)

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InChIKey

InChI 1.03XGQYGJKFUOSIIU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ntv:
Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (modelled using PanDDA event map)

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