HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 86P

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O
  • InChi: 
    InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
  • InChiKey: 
    OLGWXCQXRSSQPO-MHARETSRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

165186 CHEMBL448348

RNA-SM complexes

PDB code Deposition date Reference publication
5ueg Jan. 2, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. . Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences
5ueg Jan. 2, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. . Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences
5ueg Jan. 2, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. . Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences
5ueg Jan. 2, 2017 Zhang Wen, Tam Chun Pong, Walton Travis, Fahrenbach Albert C., Birrane Gabriel, Szostak Jack W.. . Insight into the mechanism of nonenzymatic RNA primer extension from the structure of an RNA-GpppG complex Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 868.04 g/mol
HBA 25
HBD 12
HBA + HBD
AlogP -3.86
TPSA 473.91
RB 14

Radar chart