HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 6EK

Identifiers

  • Canonical SMILES: 
    NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@@H]1O)C(=O)N[C@@H](Cc2[nH]c(N)nc2)C(=O)N[C@@H]([C@H](O)c3[nH]c(Cl)nc3)C(O)=O
  • IUPAC name: 
    (2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid (non-preferred name)
  • InChi: 
    InChI=1S/C24H35ClN10O10/c25-22-29-7-13(34-22)17(38)16(21(42)43)35-19(40)11(4-9-6-30-23(26)31-9)32-18(39)12(5-10(36)8-45-24(27)44)33-20(41)15-14(37)2-1-3-28-15/h6-7,10-12,14-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)/t10-,11-,12-,14-,15-,16-,17+/m0/s1
  • InChiKey: 
    UFNFLYFKIYFJJJ-PLHJXKGHSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

118987244

RNA-SM complexes

PDB code Deposition date Reference publication
5iwa March 22, 2016 Fabbretti Attilio, Schedlbauer Andreas, Brandi Letizia, Kaminishi Tatsuya, Giuliodori Anna Maria, Garofalo Raffaella, Ochoa-Lizarralde Borja, Takemoto Chie, Yokoyama Shigeyuki, Connell Sean R., Gualerzi Claudio O., Fucini Paola. . Inhibition of translation initiation complex formation by GE81112 unravels a 16S rRNA structural switch involved in P-site decoding Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 659.05 g/mol
HBA not available
HBD not available
HBA + HBD
AlogP not available
TPSA not available
RB not available

Radar chart