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HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound QSI

Identifiers

  • Canonical SMILES: 
    N[C@@H](CCC(N)=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-glutaminylsulfamoyl)adenosine
  • InChi: 
    InChI=1S/C15H22N8O8S/c16-6(1-2-8(17)24)14(27)22-32(28,29)30-3-7-10(25)11(26)15(31-7)23-5-21-9-12(18)19-4-20-13(9)23/h4-7,10-11,15,25-26H,1-3,16H2,(H2,17,24)(H,22,27)(H2,18,19,20)/t6-,7+,10+,11+,15+/m0/s1
  • InChiKey: 
    KXWKSWRGZLZHEF-WERHYGNASA-N
  • SMARTS: 
    [#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=[#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 445432 ChEMBL Logo CHEMBL1163072 PDB Logo QSI

RNA-SM complexes

PDB code Deposition date Reference publication
1euq April 17, 2000 Sherlin Luke D, Bullock Timothy L, Newberry Kate Juliet, Lipman Richard S.A, Hou Ya-Ming, Beijer Barbro, Sproat Brian S, Perona John J. 2000. Influence of transfer RNA tertiary structure on aminoacylation efficiency by glutaminyl and cysteinyl-tRNA synthetases 1 1Edited by J. Doudna Journal of Molecular Biology
1euy April 19, 2000 Sherlin Luke D, Bullock Timothy L, Newberry Kate Juliet, Lipman Richard S.A, Hou Ya-Ming, Beijer Barbro, Sproat Brian S, Perona John J. 2000. Influence of transfer RNA tertiary structure on aminoacylation efficiency by glutaminyl and cysteinyl-tRNA synthetases 1 1Edited by J. Doudna Journal of Molecular Biology
1qtq Jan. 28, 1998 Rath Virginia L, Silvian Laura F, Beijer Barbro, Sproat Brian S, Steitz Thomas A. 1998. How glutaminyl-tRNA synthetase selects glutamine Structure
2rd2 Sept. 20, 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

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 474.13 g/mol
HBA 13
HBD 6
HBA + HBD
AlogP -4.00
TPSA 260.89
RB 9

Radar chart