Macrocycle & Cage Database

Welcome to Macrocycle & Cage Database!

A Computational-Ready Database for Macrocycles and Organic Cages. Our database contains 7,939 carefully curated structures, each free from solvents and disorder, with optimized geometry and DDEC6 partial charges assigned. You can conveniently download both the structural files and detailed geometrical information directly from here.

 Reference

Yang S, Ji H, Zhang J, Chen L, Liu M. Building a computational ready database for macrocycles and organic cages. ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-pvn9p

Financial Support

National Natural Science Foundation of China (No. 21603109), Zhejiang Provincial Natural Science Fund (No. LZ23B020005), Leading Innovation Team grant from Department of Science and Technology of Zhejiang Province (No. 2022R01005)

Submit your Macrocycles & Cages here!

We would greatly appreciate your contributions to improve the MCD. If you encounter any structures not currently listed in our database or if you have recently synthesized new structures, please share their Refcodes or CCDC numbers with us here. Each contribution helps to improve and expand the MCD, making it an even more valuable resource for our community.