HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1IY6

Identifiers

  • Canonical SMILES: 
    N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23)C(N)=O
  • InChi: 
    InChI=1S/C14H22N8O4Se/c15-5(11(17)25)1-2-27-3-6-8(23)9(24)13(26-6)22-4-19-7-10(16)20-14(18)21-12(7)22/h4-6,8-9,13,23-24H,1-3,15H2,(H2,17,25)(H4,16,18,20,21)/t5-,6+,8+,9+,13+/m0/s1
  • InChiKey: 
    MSXIHLRPNLBPQD-YTMOPEAISA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

172651739

RNA-SM complexes

PDB code Deposition date Reference publication
9fn3 June 7, 2024 Chen Hsuan-Ai, Okuda Takumi, Lenz Ann-Kathrin, Scheitl Carolin P. M., Schindelin Hermann, Höbartner Claudia. . Structure and catalytic activity of the SAM-utilizing ribozyme SAMURI Nature Chemical Biology
9fn3 June 7, 2024 Chen Hsuan-Ai, Okuda Takumi, Lenz Ann-Kathrin, Scheitl Carolin P. M., Schindelin Hermann, Höbartner Claudia. . Structure and catalytic activity of the SAM-utilizing ribozyme SAMURI Nature Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 446.09 g/mol
HBA 10
HBD 6
HBA + HBD
AlogP -2.65
TPSA 214.44
RB 7

Radar chart