(Z)-7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (Z)-7-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
• 化学式: C₂₀H₃₀O₄
• 分子量: 334.4
• InChiKey: MYHXHCUNDDAEOZ-VLELWLJNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  24
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

文献信息

• CO-CRYSTALS OF NURR1-LBD IN COMPLEX WITH A CYCLOPENTENONE PROSTAGLANDIN AND MODULATORS OF NURR1
  申请人：Nanyang Technological University

  公开号：US20200038352A1

  公开（公告）日：2020-02-06

  Co-crystals comprising the Nuclear receptor related 1 protein-ligand binding domain (Nurr1-LBD) and a cyclopentenone prostaglandin are provided. Also provided are methods of identifying or designing Nurr1-modulating ligands and compounds based on the crystal structures described herein as well as the applications of said ligands and compounds as Nurr1 modulators or medicaments.