ZINC22:Zwitterions

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There are several sets of zwitterions. Note that zwitterions are neutral, and thus show up as neutral and thus are not easy to pull out of the neutral ligand sets in ZINC-22. Here, we select sets of zwitterions in various ways so they can be docked in isolation.


created by Xinyu, 2024

  • /zinc-22bb/ - zwitterions. temporary. no longer part of offical zinc-22. (H11 to H19)
  • /zinc-22cc/ - May 2024 version of zwitterions. no longer part of offical zinc-22 (H11-H19)
  • /zinc-22zz/ - zwiterions. experimental. No longer part of official ZINC-22. (H11 - H19)
  • one more

created by JJI. Oct 2025

  • /zinc-22yy/ - containing C(=O)[OD1].(primary secondary or tertiary basic amine)
  • primary = [CX4]-[ND1]
  • secondary = [CX4]-[ND1]-[CX4]
  • tertiary = [CX4]-[ND3](-[CX4])-[CX4]
  • H10-H24
  • as of Oct 24, H22,23,24 are partial. Complete up to H21.
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