HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound NWX

Identifiers

  • Canonical SMILES: 
    Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N
  • InChi: 
    InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
  • InChiKey: 
    DFVPCNAMNAPBCX-LTGWCKQJSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

56832906 CHEMBL2016761

RNA-SM complexes

PDB code Deposition date Reference publication
7uo4 April 12, 2022 Malone Brandon F., Perry Jason K., Olinares Paul Dominic B., Lee Hery W., Chen James, Appleby Todd C., Feng Joy Y., Bilello John P., Ng Honkit, Sotiris Johanna, Ebrahim Mark, Chua Eugene Y. D., Mendez Joshua H., Eng Ed T., Landick Robert, Götte Matthias, Chait Brian T., Campbell Elizabeth A., Darst Seth A.. . Structural basis for substrate selection by the SARS-CoV-2 replicase Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 531.00 g/mol
HBA 13
HBD 7
HBA + HBD
AlogP -1.51
TPSA 289.51
RB 8

Radar chart