HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound EUS

Identifiers

  • Canonical SMILES: 
    CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H](N)C[C@H]2N[S](C)(=O)=O
  • IUPAC name: 
    N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]methanesulfonamide
  • InChi: 
    InChI=1S/C20H39N5O9S/c1-20(28)8-31-19(14(27)17(20)24-2)34-16-12(25-35(3,29)30)6-11(23)15(13(16)26)33-18-10(22)5-4-9(7-21)32-18/h4,10-19,24-28H,5-8,21-23H2,1-3H3/t10-,11+,12-,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1
  • InChiKey: 
    YMZLOLIFCOUGLA-CPIRLDNISA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

90453081

RNA-SM complexes

PDB code Deposition date Reference publication
6caq Jan. 31, 2018
6cas Jan. 31, 2018 O’Sullivan Mary E, Poitevin Frédéric, Sierra Raymond G, Gati Cornelius, Dao E Han, Rao Yashas, Aksit Fulya, Ciftci Halilibrahim, Corsepius Nicholas, Greenhouse Robert, Hayes Brandon, Hunter Mark S, Liang Mengling, McGurk Alex, Mbgam Paul, Obrinsky Trevor, Pardo-Avila Fátima, Seaberg Matthew H, Cheng Alan G, Ricci Anthony J, DeMirci Hasan. . Aminoglycoside ribosome interactions reveal novel conformational states at ambient temperature Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 525.25 g/mol
HBA 13
HBD 8
HBA + HBD
AlogP -4.26
TPSA 233.87
RB 8

Radar chart