HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 3QB

Identifiers

  • Canonical SMILES: 
    CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
  • IUPAC name: 
    methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside
  • InChi: 
    InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
  • InChiKey: 
    OJMMVQQUTAEWLP-KIDUDLJLSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

3000540 CHEMBL1447 DB01627

RNA-SM complexes

PDB code Deposition date Reference publication
8a5i June 15, 2022 Koller Timm O, Turnbull Kathryn J, Vaitkevicius Karolis, Crowe-McAuliffe Caillan, Roghanian Mohammad, Bulvas Ondřej, Nakamoto Jose A, Kurata Tatsuaki, Julius Christina, Atkinson Gemma C, Johansson Jörgen, Hauryliuk Vasili, Wilson Daniel N. . Structural basis for HflXr-mediated antibiotic resistance in Listeria monocytogenes Nucleic Acids Research
8cgk Feb. 5, 2023 Paternoga Helge, Crowe-McAuliffe Caillan, Bock Lars V., Koller Timm O., Morici Martino, Beckert Bertrand, Myasnikov Alexander G., Grubmüller Helmut, Nováček Jiří, Wilson Daniel N.. . Structural conservation of antibiotic interaction with ribosomes Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 406.21 g/mol
HBA 8
HBD 5
HBA + HBD
AlogP -0.86
TPSA 122.49
RB 7

Radar chart