HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound E7X

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCO)CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]3O
  • InChi: 
    InChI=1S/C16H25N7O6/c17-8(16(27)28)1-2-22(3-4-24)5-9-11(25)12(26)15(29-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-26H,1-5,17H2,(H,27,28)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
  • InChiKey: 
    OHBJWDDPDJOYBP-OPYVMVOTSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

145945987

RNA-SM complexes

PDB code Deposition date Reference publication
6laz Nov. 13, 2019 Sun Aiai, Gasser Catherina, Li Fudong, Chen Hao, Mair Stefan, Krasheninina Olga, Micura Ronald, Ren Aiming. . SAM-VI riboswitch structure and signature for ligand discrimination Nature Communications
6laz Nov. 13, 2019 Sun Aiai, Gasser Catherina, Li Fudong, Chen Hao, Mair Stefan, Krasheninina Olga, Micura Ronald, Ren Aiming. . SAM-VI riboswitch structure and signature for ligand discrimination Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 411.19 g/mol
HBA 12
HBD 5
HBA + HBD
AlogP -4.93
TPSA 210.55
RB 9

Radar chart