biostudies-literatureLin JHoward Hughes Medical InstituteU.S. Department of DefenseU.S. GovernmentNational Institutes of HealthNIH HHSNIGMS NIH HHSe2406494https://www.ebi.ac.uk/biostudies/studies/S-EPMC11515901biostudies-literatureUnknown11(40)Oxybutynin (Ditropan), a widely distributed muscarinic antagonist for treating the overactive bladder, has been awaiting a definitive crystal structure for ≈50 years due to the sample and technique limitations. Past reports used powder X-ray diffraction (PXRD) to shed light on the possible packing of the molecule however their model showed some inconsistencies when compared with the 2D chemical structure. These are largely attributed to X-ray-induced photoreduction. Here microcrystal electron diffraction (MicroED) is used to successfully unveil the experimental 3D structure of oxybutynin hydrochloride showing marked improvement over the reported PXRD structure. Using the improved model, molecular docking is applied to investigate the binding mechanism between M₃ muscarinic recepAdvanced science (Weinheim, Baden-Wurttemberg, Germany)An Updated Structure of Oxybutynin Hydrochloride.PMC11515901W15QKN-16-9-1002P41GM136508MCDC-2202-002MCDC‐2202‐002P41 GM136508Gonen TBu GLin JUnge JfalseAn Updated Structure of Oxybutynin Hydrochloride.Oxybutynin (Ditropan), a widely distributed muscarinic antagonist for treating the overactive bladder, has been awaiting a definitive crystal structure for ≈50 years due to the sample and technique limitations. Past reports used powder X-ray diffraction (PXRD) to shed light on the possible packing of the molecule however their model showed some inconsistencies when compared with the 2D chemical structure. These are largely attributed to X-ray-induced photoreduction. Here microcrystal electron diffraction (MicroED) is used to successfully unveil the experimental 3D structure of oxybutynin hydrochloride showing marked improvement over the reported PXRD structure. Using the improved model, molecular docking is applied to investigate the binding mechanism between M₃ muscarinic recep2024-01-01T00:00:00Z2024 Oct2026-07-15T14:49:34.178Z2025-04-06T14:23:15.305ZS-EPMC115159013922544310.1002/advs.202406494