HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1C7K

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)CC(=C/CCNC(=O)/C=C/[C@H]1CCCCCn4cc(nn4)c5ccncc5)/C)n3
  • IUPAC name: 
    (3R,4R,5E,11E,14R,16R,23R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-{5-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]pentyl}-3,4,8,9,10,13,14,15,16,17,24,25,26,26a-tetradecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
  • InChi: 
    InChI=1S/C39H52FN7O6/c1-26(2)37-29(10-5-4-6-19-46-24-32(44-45-46)28-14-17-41-18-15-28)12-13-35(49)42-16-7-9-27(3)21-31(48)22-30(40)23-36-43-33(25-52-36)38(50)47-20-8-11-34(47)39(51)53-37/h9,12-15,17-18,24-26,29-31,34,37,48H,4-8,10-11,16,19-23H2,1-3H3,(H,42,49)/b13-12+,27-9+/t29-,30-,31-,34-,37-/m1/s1
  • InChiKey: 
    ALBVUOLHVWGRGD-BFEIIJBCSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
10qm Feb. 1, 2026 Lee Isabel J., Li Qi, Raskar Tushar, Pellegrino Jenna, Ecker Andrew K., Howard Sara Y., Fraser James S., Seiple Ian B.. . Structure-based design and synthesis of group A streptogramins that bind to the nascent peptide exit tunnel of the ribosome European Journal of Medicinal Chemistry

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 733.40 g/mol
HBA 10
HBD 2
HBA + HBD
AlogP 5.42
TPSA 165.57
RB 8

Radar chart