HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound UE6

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC(=O)NCCn4cc(CN)nn4)n3
  • IUPAC name: 
    N-{2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]acetamide
  • InChi: 
    InChI=1S/C34H47FN8O7/c1-21(2)32-23(15-30(46)38-11-13-42-19-25(18-36)40-41-42)8-9-29(45)37-10-4-6-22(3)14-26(44)16-24(35)17-31-39-27(20-49-31)33(47)43-12-5-7-28(43)34(48)50-32/h4,6,8-9,14,19-21,23-24,26,28,32,44H,5,7,10-13,15-18,36H2,1-3H3,(H,37,45)(H,38,46)/b6-4+,9-8+,22-14+/t23-,24+,26+,28+,32+/m0/s1
  • InChiKey: 
    RNJPMSAQPUHGGT-ZOWXNTJRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

155404330

RNA-SM complexes

PDB code Deposition date Reference publication
8e30 Aug. 16, 2022

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 698.36 g/mol
HBA 12
HBD 4
HBA + HBD
AlogP 1.54
TPSA 207.80
RB 7

Radar chart