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Harnessing RIBOnucleic acid - Small molecules Structures

Compound MMP

Identifiers

  • Canonical SMILES: 
    CCc1c(C)c2cc3n(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3CC
  • IUPAC name: 
    3,3'-(8,13-diethyl-3,7,12,17,22-pentamethylporphyrin-2,18-diyl)dipropanoic acid
  • InChi: 
    InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-
  • InChiKey: 
    YNWHQWMCLCANDI-YIYRCNGCSA-N
  • SMARTS: 
    [#6]-[#6]-[#6]1=[#6](-[#6])-[#6]2:[#6]:[#6]3:[#7](-[#6]):[#6](:[#6]:[#6]4:[#7]:[#6](:[#6]:[#6]5:[#7]:[#6](:[#6]:[#6]-1:[#7]:2):[#6](-[#6]):[#6]:5-[#6]-[#6]-[#6](-[#8])=[#8])-[#6](-[#6]-[#6]-[#6](-[#8])=[#8])=[#6]-4-[#6]):[#6](-[#6]):[#6]:3-[#6]-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PDB Logo MMP DrugBank Logo DB01911

RNA-SM complexes

PDB code Deposition date Reference publication
7mkt April 26, 2021 Roschdi Saeed, Yan Jenny, Nomura Yuichiro, Escobar Cristian A., Petersen Riley J., Bingman Craig A., Tonelli Marco, Vivek Rahul, Montemayor Eric J., Wickens Marv, Kennedy Scott G., Butcher Samuel E.. 2022. An atypical RNA quadruplex marks RNAs as vectors for gene silencing Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 580.31 g/mol
HBA 4
HBD 3
HBA + HBD
AlogP 7.66
TPSA 121.10
RB 8

Radar chart