HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound H4B

Identifiers

  • Canonical SMILES: 
    C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
  • IUPAC name: 
    (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one
  • InChi: 
    InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
  • InChiKey: 
    FNKQXYHWGSIFBK-RPDRRWSUSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

5282445 CHEMBL1201774 DB00360

RNA-SM complexes

PDB code Deposition date Reference publication
4lvx July 26, 2013 Trausch Jeremiah J., Batey Robert T.. . A Disconnect between High-Affinity Binding and Efficient Regulation by Antifolates and Purines in the Tetrahydrofolate Riboswitch Chemistry & Biology
4lvx July 26, 2013 Trausch Jeremiah J., Batey Robert T.. . A Disconnect between High-Affinity Binding and Efficient Regulation by Antifolates and Purines in the Tetrahydrofolate Riboswitch Chemistry & Biology
7wif Jan. 3, 2022 Xu Lilei, Xiao Yu, Zhang Jie, Fang Xianyang. . Structural insights into translation regulation by the THF-II riboswitch Nucleic Acids Research
8xzn 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 241.12 g/mol
HBA 7
HBD 6
HBA + HBD
AlogP -1.70
TPSA 136.29
RB 2

Radar chart