Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21)

Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) Descriptor: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A Authors: Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. Deposit date: 2020-05-22 Release date: 2020-06-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020

与一系列酰环及大环抑制剂结合的人类亲环素A（cyclophilin A）：(2R,5S,11S,14S,18E)-2,11-二甲基-14-异丙基-3-氧杂-9,12,15,21,29-五氮杂四环[18.5.3.1~5,9~.0~23,27~]二十九碳-1(26),18,20,22,24,27-六烯-4,10,13,16-四酮（化合物21）
描述符：(2R,5S,11S,14S,18E)-2,11-二甲基-14-异丙基-3-氧杂-9,12,15,21,29-五氮杂四环[18.5.3.1~5,9~.0~23,27~]二十九碳-1(26),18,20,22,24,27-六烯-4,10,13,16-四酮、肽基脯氨酰顺反异构酶A（Peptidyl-prolyl cis-trans isomerase A）
作者：Appleby, T.C、Paulsen, J.L、Schmitz, U、Shivakumar, D.
存储日期：2020-05-22
发布日期：2020-06-24
最后修改日期：2023-10-18
实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率1.5 Å
引用文献：《大环合成优先级筛选的自由能计算评估》，《化学信息与建模杂志》（J.Chem.Inf.Model.），第60卷，2020年