HARIBOSS logo

HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound IHP

Identifiers

  • Canonical SMILES: 
    O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
  • IUPAC name: 
    (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]
  • InChi: 
    InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
  • InChiKey: 
    IMQLKJBTEOYOSI-GPIVLXJGSA-N
  • SMARTS: 
    [#8]-[#15](-[#8])(=[#8])-[#8]-[#6@H]1-[#6@@H](-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@H](-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H](-[#8]-[#15](-[#8])(-[#8])=[#8])-[#6@@H]-1-[#8]-[#15](-[#8])(-[#8])=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PDB Logo IHP DrugBank Logo DB14981

RNA-SM complexes

PDB code Deposition date Reference publication
7abf Sept. 7, 2020 Townsend Cole, Leelaram Majety N., Agafonov Dmitry E., Dybkov Olexandr, Will Cindy L., Bertram Karl, Urlaub Henning, Kastner Berthold, Stark Holger, Lührmann Reinhard. 2020. Mechanism of protein-guided folding of the active site U2/U6 RNA during spliceosome activation Science
7abi Sept. 7, 2020 Townsend Cole, Leelaram Majety N., Agafonov Dmitry E., Dybkov Olexandr, Will Cindy L., Bertram Karl, Urlaub Henning, Kastner Berthold, Stark Holger, Lührmann Reinhard. 2020. Mechanism of protein-guided folding of the active site U2/U6 RNA during spliceosome activation Science

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 659.86 g/mol
HBA 12
HBD 12
HBA + HBD
AlogP -3.13
TPSA 400.56
RB 12

Radar chart