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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
  • SMARTS: 
    [#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=[#8])-[#6](=[#8])-[#7]-[#16](=[#8])(=[#8])-[#8]-[#6]-[#6@H]1-[#8]-[#6@H](-[#6@H](-[#8])-[#6@@H]-1-[#8])-[#7]1:[#6]:[#7]:[#6]2:[#6](-[#7]):[#7]:[#6]:[#7]:[#6]:1:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 9547921 ChEMBL Logo CHEMBL1163071 PDB Logo GSU

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. 2006. 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. 2006. 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.. 2008. A rationally engineered misacylating aminoacyl-tRNA synthetase Proceedings of the National Academy of Sciences
3akz July 19, 2010 Ito Takuhiro, Yokoyama Shigeyuki. 2010. Two enzymes bound to one transfer RNA assume alternative conformations for consecutive reactions Nature
3akz July 19, 2010 Ito Takuhiro, Yokoyama Shigeyuki. 2010. Two enzymes bound to one transfer RNA assume alternative conformations for consecutive reactions Nature
3akz July 19, 2010 Ito Takuhiro, Yokoyama Shigeyuki. 2010. Two enzymes bound to one transfer RNA assume alternative conformations for consecutive reactions Nature
3al0 July 19, 2010 Ito Takuhiro, Yokoyama Shigeyuki. 2010. 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