HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound THG

Identifiers

  • Canonical SMILES: 
    NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1
  • IUPAC name: 
    N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid
  • InChi: 
    InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
  • InChiKey: 
    MSTNYGQPCMXVAQ-RYUDHWBXSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

135398650 DB02031

RNA-SM complexes

PDB code Deposition date Reference publication
7wib Jan. 3, 2022 Xu Lilei, Xiao Yu, Zhang Jie, Fang Xianyang. . Structural insights into translation regulation by the THF-II riboswitch Nucleic Acids Research
8xze Jan. 21, 2024 Li Chunyan, Xu Xiaochen, Geng Zhi, Zheng Luqian, Song Qianqian, Shen Xin, Wu Jingjing, zhao Jin, Li Hongcheng, He Mengqi, Tai Xiaoqing, Zhang Long, Ma Jinbiao, Dong Yuhui, Ren Aiming. . Structure-based characterization and compound identification of the wild-type THF class-II riboswitch Nucleic Acids Research
8xzw Jan. 21, 2024 Li Chunyan, Xu Xiaochen, Geng Zhi, Zheng Luqian, Song Qianqian, Shen Xin, Wu Jingjing, zhao Jin, Li Hongcheng, He Mengqi, Tai Xiaoqing, Zhang Long, Ma Jinbiao, Dong Yuhui, Ren Aiming. . Structure-based characterization and compound identification of the wild-type THF class-II riboswitch Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 445.17 g/mol
HBA 9
HBD 8
HBA + HBD
AlogP -0.28
TPSA 211.56
RB 9

Radar chart