HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound HUV

Identifiers

  • Canonical SMILES: 
    COC(=O)c1ccc2n(ccc2c1)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
  • IUPAC name: 
    methyl 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-D-erythro-pentofuranosyl}-1H-indole-5-carboxylate
  • InChi: 
    InChI=1S/C15H20NO14P3/c1-26-15(18)10-2-3-11-9(6-10)4-5-16(11)14-7-12(17)13(28-14)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-6,12-14,17H,7-8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t12-,13+,14-/m0/s1
  • InChiKey: 
    QKUDYNPYMMJGEH-MJBXVCDLSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

137552726

RNA-SM complexes

PDB code Deposition date Reference publication
6e53 July 19, 2018 Hernandez-Sanchez Wilnelly, Huang Wei, Plucinsky Brian, Garcia-Vazquez Nelson, Robinson Nathaniel J., Schiemann William P., Berdis Anthony J., Skordalakes Emmanuel, Taylor Derek J.. . A non-natural nucleotide uses a specific pocket to selectively inhibit telomerase activity PLOS Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 531.01 g/mol
HBA 10
HBD 5
HBA + HBD
AlogP 1.42
TPSA 220.51
RB 9

Radar chart