HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound GAP

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O)OC(=O)C[NH3+])[C@@H](O)[C@H]3O
  • IUPAC name: 
    5'-O-{[(ammonioacetyl)oxy]phosphinato}adenosine
  • InChi: 
    InChI=1S/C12H17N6O8P/c13-1-6(19)26-27(22,23)24-2-5-8(20)9(21)12(25-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2,13H2,(H,22,23)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
  • InChiKey: 
    HROXHMRQKGGIFT-JJNLEZRASA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

193732

RNA-SM complexes

PDB code Deposition date Reference publication
5e6m Oct. 10, 2015 Qin Xiangjing, Deng Xiangyu, Chen Lei, Xie Wei. . Crystal Structure of the Wild-Type Human GlyRS Bound with tRNAGly in a Productive Conformation Journal of Molecular Biology
5e6m Oct. 10, 2015 Qin Xiangjing, Deng Xiangyu, Chen Lei, Xie Wei. . Crystal Structure of the Wild-Type Human GlyRS Bound with tRNAGly in a Productive Conformation Journal of Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 404.09 g/mol
HBA 12
HBD 4
HBA + HBD
AlogP -3.70
TPSA 222.61
RB 6

Radar chart