HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound ANG

Identifiers

  • Canonical SMILES: 
    NC1=Nc2[nH]c(N)nc2C(=O)N1
  • IUPAC name: 
    2,8-diamino-1,9-dihydro-6H-purin-6-one
  • InChi: 
    InChI=1S/C5H6N6O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)
  • InChiKey: 
    WYDKPTZGVLTYPG-UHFFFAOYSA-N
  • SMARTS: 
    [#7]-[#6]1:[#7]:[#6]2:[#7]:[#6](-[#7]):[#7]:[#6]:2:[#6](=[#8]):[#7]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

95201 CHEMBL8040

RNA-SM complexes

PDB code Deposition date Reference publication
6uc8 Sept. 15, 2019 Matyjasik Michal M., Hall Simone D., Batey Robert T.. . High Affinity Binding of N2-Modified Guanine Derivatives Significantly Disrupts the Ligand Binding Pocket of the Guanine Riboswitch Molecules
8xzr 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
9v4y May 24, 2025 Li Hongcheng, Shen Xin, Xu Xiaochen, Tai Xiaoqing, He Mengqi, Zhang Jinzhu, Ren Aiming. . Ligand specificity and adaptability revealed by the first Guanine-II riboswitch tertiary structure Nucleic Acids Research
9v4y May 24, 2025 Li Hongcheng, Shen Xin, Xu Xiaochen, Tai Xiaoqing, He Mengqi, Zhang Jinzhu, Ren Aiming. . Ligand specificity and adaptability revealed by the first Guanine-II riboswitch tertiary structure Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 166.06 g/mol
HBA 5
HBD 4
HBA + HBD
AlogP -1.19
TPSA 126.47
RB 0

Radar chart