HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound P8F

Identifiers

  • Canonical SMILES: 
    CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O
  • InChi: 
    InChI=1S/C29H30FN3O7/c1-32(2)22-18-8-15-7-14-6-13-4-3-12(9-33-10-16(30)11-33)5-17(13)23(34)19(14)24(35)20(15)26(37)29(18,40)27(38)21(25(22)36)28(31)39/h3-6,15-16,18,22,34,36-37,40H,7-11H2,1-2H3,(H2,31,39)/t15-,18-,22-,29-/m0/s1
  • InChiKey: 
    DAUIQSOIFWOKJQ-MGVDVOGZSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
8cgi Feb. 4, 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 551.21 g/mol
HBA 9
HBD 5
HBA + HBD
AlogP 1.43
TPSA 164.63
RB 4

Radar chart