HARIBOSS logo

HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound V5Z

Identifiers

  • Canonical SMILES: 
    COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\2=O)c3ccc(cc3)[N+](C)(C)C
  • InChi: 
    InChI=1S/C22H24N4O5/c1-26(2,3)16-8-6-15(7-9-16)25-20(13-23-29)24-17(22(25)28)10-14-11-18(30-4)21(27)19(12-14)31-5/h6-13H,1-5H3,(H-,23,24,27,28,29)/p+1
  • InChiKey: 
    GYWNIEJGWAVLAZ-UHFFFAOYSA-O
  • SMARTS: 
    [#6]-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6](-[#8]-[#6]):[#6]:1-[#8])/[#6]=[#6]1-[#7]=[#6](/[#6]=[#7]\[#8])-[#7](-[#6]/1=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7+](-[#6])(-[#6])-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 156022789 PDB Logo V5Z

RNA-SM complexes

PDB code Deposition date Reference publication
7oa3 April 19, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oa3 April 19, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oav April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oav April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oav April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oav April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oax April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oax April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oax April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications
7oax April 20, 2021 Mieczkowski Mateusz, Steinmetzger Christian, Bessi Irene, Lenz Ann-Kathrin, Schmiedel Alexander, Holzapfel Marco, Lambert Christoph, Pena Vladimir, Höbartner Claudia. 2021. Large Stokes shift fluorescence activation in an RNA aptamer by intermolecular proton transfer to guanine Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 425.18 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 2.85
TPSA 103.95
RB 6

Radar chart