HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound POH

Identifiers

  • Canonical SMILES: 
    C[n+]1ccc(cc1)c2c3[nH]c(cc3)c(c4cc[n+](C)cc4)c5ccc(n5)c(c6[nH]c(cc6)c(c7cc[n+](C)cc7)c8ccc2n8)c9cc[n+](C)cc9
  • IUPAC name: 
    4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium)
  • InChi: 
    InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
  • InChiKey: 
    ABCGFHPGHXSVKI-LWQDQPMZSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

RNA-SM complexes

PDB code Deposition date Reference publication
6jji Feb. 25, 2019 Zhang Yashu, El Omari Kamel, Duman Ramona, Liu Sisi, Haider Shozeb, Wagner Armin, Parkinson Gary N, Wei Dengguo. . Native de novo structural determinations of non-canonical nucleic acid motifs by X-ray crystallography at long wavelengths Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 678.32 g/mol
HBA 2
HBD 2
HBA + HBD
AlogP 6.62
TPSA 72.88
RB 4

Radar chart