What’s new in the latest CSD release? Highlights for crystallography and drug discovery
The latest Cambridge Structural Database (CSD) update highlights the continued growth of the CSD, showcasing new crystal structures that support advances in crystallography, materials science and drug discovery.
For crystallographers and drug discovery scientists, this update provides access to over 16,000 new structures, offering valuable insights into molecular design, structure-function relationships and emerging research opportunities across chemistry and materials science.
Key takeaways
- The CSD has expanded by 16,180 new structures (17,650 entries), bringing the total to more than 1.426 million structures.
- Organic compounds account for 8,540 new structures (53%), including notable host-guest fullerene complexes such as XALNAE.
- The structure of iizuchalasin A (MUJNUE) demonstrates how crystallography can reveal complex molecular architectures and support the identification of promising new antibiotic scaffolds for drug discovery.
- Metal-organic structures contribute 7,640 new structures (47%), reflecting ongoing innovation in materials science, catalysis and crystal engineering.
- Highlights include a flexible zirconium MOF for atmospheric water harvesting (OCUCEZ) and actinide coordination complexes that provide new insights into metal-ligand bonding (UDAHAN).
What is in this CSD data update?
This release continues the trend of collecting more organic structures, with 8,540 new structures, representing nearly 53% of the update. One of the highlights from this category is CSD Entry XALNAE reported in Precision Chemistry by Sun et al.; this structure features a well-defined cycloparaphenylene (CPP) double-decker host that forms remarkable host-guest complexes with fullerenes.
A fine example of how crystal structures support drug discovery is iizuchalasin A, a marine fungal metabolite with promising activity against multidrug-resistant S. aureus. CSD Entry MUJNUE reported in Angewandte Chemie, International Edition by Liu et al. reveals an extraordinary cage-like symmetric structure containing 17 rings and 16 stereocentres, highlighting how crystallography can help uncover new antibiotic scaffolds.
Metal-organic structures account for 7640 structures (47%). This diverse category spans coordination compounds, metal-organic frameworks (MOFs), catalysts, functional materials, and supramolecular assemblies, reflecting sustained research activity across materials science, energy applications, catalysis, and crystal engineering.
A flexible zirconium MOF designed for atmospheric water harvesting in arid environments, reported in the Journal of the American Chemical Society by Wang et al. demonstrates how crystal structures can address real-world challenges. CSD Entry OCUCEZ reveals a water-responsive framework that adapts as humidity changes, combining pyrazole-ring motion with pore expansion to maximise water uptake while enabling efficient regeneration.
A good example to represent coordination complexes in this update is a series of tetravalent actinide complexes reported in Chemistry—A European Journal by Schmidt et al. These isostructural complexes with a purely nitrogen-donor Schiff base ligand reveal subtle changes in metal size and electronic structure drive measurable differences in covalency and metal-ligand bonding from thorium to plutonium. CSD Entry UDAHAN shows the metal centre is coordinated by four pyrrole and four imine nitrogen atoms, resulting in an eight-coordinate, pseudo-D₂d symmetric triangular dodecahedral geometry.
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