HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound U3B

Identifiers

  • Canonical SMILES: 
    CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C
  • InChi: 
    InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
  • InChiKey: 
    VJYKVCURWJGLPG-IQZGDKDPSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

54697325 CHEMBL1689772

RNA-SM complexes

PDB code Deposition date Reference publication
8ca7 Jan. 24, 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 556.29 g/mol
HBA 10
HBD 6
HBA + HBD
AlogP 1.17
TPSA 176.66
RB 6

Radar chart