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Atomic-level structure of the amorphous drug Atuliflapon via NMR crystallography

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  <dc:creator>Holmes, Jacob</dc:creator>
  <dc:creator>Torodii, Daria</dc:creator>
  <dc:creator>Balodis, Martins</dc:creator>
  <dc:creator>Cordova, Manuel</dc:creator>
  <dc:creator>Hofstetter, Albert</dc:creator>
  <dc:creator>Paruzzo, Federico</dc:creator>
  <dc:creator>Nilsson Lill, Sten</dc:creator>
  <dc:creator>Eriksson, Emma</dc:creator>
  <dc:creator>Berruyer, Pierrick</dc:creator>
  <dc:creator>Simões de Almeida, Bruno</dc:creator>
  <dc:creator>Quayle, Mike</dc:creator>
  <dc:creator>Norberg, Stefan</dc:creator>
  <dc:creator>Svensk Ankarberg, Anna</dc:creator>
  <dc:creator>Schantz, Staffan</dc:creator>
  <dc:creator>Emsley, Lyndon</dc:creator>
  <dc:date>2025-01-28</dc:date>
  <dc:description>We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography. The ensemble of preferred structures allows us to identify a number of specific conformations and interactions that stabilize the amorphous structure. These include preferred hydrogen-bonding motifs with water and with other drug molecules, as well as conformations of the cyclohexane and pyrazole rings that stabilize structure by indirectly allowing for optimization of hydrogen bonding.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2025.22</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:9r-b9</dc:identifier>
  <dc:identifier>mcid:2025.22</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2175</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Solid-State NMR</dc:subject>
  <dc:subject>NMR Crystallography</dc:subject>
  <dc:subject>Atuliflapon</dc:subject>
  <dc:title>Atomic-level structure of the amorphous drug Atuliflapon via NMR crystallography</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>