HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound ILA

Identifiers

  • Canonical SMILES: 
    CC[C@H](C)[C@H](N)C(=O)N[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  • IUPAC name: 
    5'-deoxy-5'-[(L-isoleucylsulfamoyl)amino]adenosine
  • InChi: 
    InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1
  • InChiKey: 
    XVTRBLLRODNOJV-VBJYJYTRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

446595 DB01755

RNA-SM complexes

PDB code Deposition date Reference publication
4cqn Feb. 20, 2014 Cvetesic Nevena, Palencia Andrés, Halasz Ivan, Cusack Stephen, Gruic‐Sovulj Ita. . The physiological target for LeuRS translational quality control is norvaline The EMBO Journal
4cqn Feb. 20, 2014 Cvetesic Nevena, Palencia Andrés, Halasz Ivan, Cusack Stephen, Gruic‐Sovulj Ita. . The physiological target for LeuRS translational quality control is norvaline The EMBO Journal

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 458.17 g/mol
HBA 11
HBD 6
HBA + HBD
AlogP -2.65
TPSA 220.60
RB 8

Radar chart