HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound PZG

Identifiers

  • Canonical SMILES: 
    Cc1n[nH]cc1[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N
  • InChi: 
    InChI=1S/C14H18N7O7P/c1-5-7(2-17-20-5)29(25,26)27-3-6-9(22)10(23)13(28-6)21-4-16-8-11(21)18-14(15)19-12(8)24/h2,4,6,9-10,13,22-23H,3H2,1H3,(H,17,20)(H,25,26)(H3,15,18,19,24)/t6-,9-,10-,13-/m1/s1
  • InChiKey: 
    KSGRBDIXLOOOHG-ZRFIDHNTSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

135567136

RNA-SM complexes

PDB code Deposition date Reference publication
5hbw Jan. 3, 2016 Zhang Wen, Tam Chun Pong, Wang Jiawei, Szostak Jack W.. . Unusual Base-Pairing Interactions in Monomer–Template Complexes ACS Central Science
5hbw Jan. 3, 2016 Zhang Wen, Tam Chun Pong, Wang Jiawei, Szostak Jack W.. . Unusual Base-Pairing Interactions in Monomer–Template Complexes ACS Central Science
5krg July 7, 2016 Zhang Wen, Tam Chun Pong, Wang Jiawei, Szostak Jack W.. . Unusual Base-Pairing Interactions in Monomer–Template Complexes ACS Central Science
5krg July 7, 2016 Zhang Wen, Tam Chun Pong, Wang Jiawei, Szostak Jack W.. . Unusual Base-Pairing Interactions in Monomer–Template Complexes ACS Central Science

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 427.10 g/mol
HBA 11
HBD 6
HBA + HBD
AlogP -2.12
TPSA 214.49
RB 5

Radar chart