HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound HMT

Identifiers

  • Canonical SMILES: 
    COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC
  • IUPAC name: 
    (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine
  • InChi: 
    InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1
  • InChiKey: 
    HYFHYPWGAURHIV-JFIAXGOJSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

285033 CHEMBL46286 DB04865

RNA-SM complexes

PDB code Deposition date Reference publication
3g6e Feb. 6, 2009 Gürel Güliz, Blaha Gregor, Moore Peter B., Steitz Thomas A.. . U2504 Determines the Species Specificity of the A-Site Cleft Antibiotics: Journal of Molecular Biology
4u4q July 24, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature
4u4q July 24, 2014 Garreau de Loubresse Nicolas, Prokhorova Irina, Holtkamp Wolf, Rodnina Marina V., Yusupova Gulnara, Yusupov Marat. . Structural basis for the inhibition of the eukaryotic ribosome Nature
6qzp March 12, 2019 Natchiar S. Kundhavai, Myasnikov Alexander G., Kratzat Hanna, Hazemann Isabelle, Klaholz Bruno P.. . Visualization of chemical modifications in the human 80S ribosome structure Nature
8a3d June 8, 2022 Faille Alexandre, Dent Kyle C., Pellegrino Simone, Jaako Pekka, Warren Alan J. . The chemical landscape of the human ribosome at 1.67 Å resolution []
8g6j Feb. 15, 2023 Holm Mikael, Natchiar S. Kundhavai, Rundlet Emily J., Myasnikov Alexander G., Watson Zoe L., Altman Roger B., Wang Hao-Yuan, Taunton Jack, Blanchard Scott C.. . mRNA decoding in human is kinetically and structurally distinct from bacteria Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 545.26 g/mol
HBA 10
HBD 2
HBA + HBD
AlogP 2.58
TPSA 123.99
RB 9

Radar chart