2026-06-02T12:54:02Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:2175 2025-01-28T15:56:22Z openaire_data community-mcarchive

Emsley, Lyndon Holmes, Jacob Torodii, Daria Balodis, Martins Cordova, Manuel Hofstetter, Albert Paruzzo, Federico Nilsson Lill, Sten Eriksson, Emma Berruyer, Pierrick Simões de Almeida, Bruno Quayle, Mike Norberg, Stefan Svensk Ankarberg, Anna Schantz, Staffan Emsley, Lyndon 2025-01-28 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. text/markdown application/zip application/rtf application/zip application/zip application/zip application/zip application/zip application/zip application/zip application/zip application/zip https://doi.org/10.24435/materialscloud:9r-b9 oai:materialscloud.org:2175 mcid:2025.22 eng Materials Cloud https://doi.org/10.1038/s41467-021-23208-7 https://doi.org/10.1039/d4fd00078a https://doi.org/10.1039/D4FD00078A https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:1p-4f info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Solid-State NMR NMR Crystallography Atuliflapon Atomic-level structure of the amorphous drug Atuliflapon via NMR crystallography info:eu-repo/semantics/other