HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound GSU

Identifiers

  • Canonical SMILES: 
    N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  • IUPAC name: 
    5'-O-(L-alpha-glutamylsulfamoyl)adenosine
  • InChi: 
    InChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H2,17,18,19)/t6-,7+,10+,11+,15+/m0/s1
  • InChiKey: 
    YBRKRYFZKHICLS-WERHYGNASA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

44576998 CHEMBL1163071

RNA-SM complexes

PDB code Deposition date Reference publication
2cv2 May 31, 2005 Sekine Shun-ichi, Shichiri Mika, Bernier Stéphane, Chênevert Robert, Lapointe Jacques, Yokoyama Shigeyuki. . Structural Bases of Transfer RNA-Dependent Amino Acid Recognition and Activation by Glutamyl-tRNA Synthetase Structure
2cv2 May 31, 2005 Sekine Shun-ichi, Shichiri Mika, Bernier Stéphane, Chênevert Robert, Lapointe Jacques, Yokoyama Shigeyuki. . Structural Bases of Transfer RNA-Dependent Amino Acid Recognition and Activation by Glutamyl-tRNA Synthetase Structure
2re8 Sept. 25, 2007 Bullock Timothy L., Rodríguez-Hernández Annia, Corigliano Eleonora M., Perona John J.. . A rationally engineered misacylating aminoacyl-tRNA synthetase Proceedings of the National Academy of Sciences
3akz July 19, 2010 Ito Takuhiro, Yokoyama Shigeyuki. . Two enzymes bound to one transfer RNA assume alternative conformations for consecutive reactions Nature
3akz July 19, 2010 Ito Takuhiro, Yokoyama Shigeyuki. . Two enzymes bound to one transfer RNA assume alternative conformations for consecutive reactions Nature
3akz July 19, 2010 Ito Takuhiro, Yokoyama Shigeyuki. . Two enzymes bound to one transfer RNA assume alternative conformations for consecutive reactions Nature
3al0 July 19, 2010 Ito Takuhiro, Yokoyama Shigeyuki. . Two enzymes bound to one transfer RNA assume alternative conformations for consecutive reactions Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 475.11 g/mol
HBA 13
HBD 6
HBA + HBD
AlogP -3.40
TPSA 255.10
RB 9

Radar chart