HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound UH0

Identifiers

  • Canonical SMILES:
    C[C@@H]1C[C@@H]([C@@H](O)[C@H](O)O1)N(C)CC(=O)NC[C@H]2CN(C(=O)O2)c3ccc(c(F)c3)c4ccc(nc4)c5nnn(C)n5
  • IUPAC name:
    2-{[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl](methyl)amino}-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (non-preferred name)
  • InChi:
    InChI=1S/C26H31FN8O6/c1-14-8-21(23(37)25(38)40-14)33(2)13-22(36)29-11-17-12-35(26(39)41-17)16-5-6-18(19(27)9-16)15-4-7-20(28-10-15)24-30-32-34(3)31-24/h4-7,9-10,14,17,21,23,25,37-38H,8,11-13H2,1-3H3,(H,29,36)/t14-,17+,21+,23-,25-/m1/s1
  • InChiKey:
    REKLJVWYYWKOBN-FIWUYBIJSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

RNA-SM complexes

PDB code Deposition date Reference publication
8e49 Aug. 17, 2022

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 570.24 g/mol
HBA 12
HBD 3
HBA + HBD
AlogP 0.31
TPSA 168.06
RB 8

Radar chart