HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1LXN

Identifiers

  • Canonical SMILES: 
    Cc1[nH]c2N=C(N)NC(=O)c2n1
  • InChi: 
    InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)
  • InChiKey: 
    DJGMEMUXTWZGIC-UHFFFAOYSA-N
  • SMARTS: 
    [#6]-[#6]1:[#7]:[#6]2:[#7]:[#6](-[#7]):[#7]:[#6](=[#8]):[#6]:2:[#7]:1

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

135421882 CHEMBL3233216

RNA-SM complexes

PDB code Deposition date Reference publication
8xzp 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
9v50 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 165.07 g/mol
HBA 4
HBD 3
HBA + HBD
AlogP -0.46
TPSA 100.45
RB 0

Radar chart