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Harnessing RIBOnucleic acid - Small molecules Structures

Compound QTZ

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]3O[C@@H]3[C@]1(O)CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC
  • InChi: 
    InChI=1S/C37H61NO13/c1-11-27-37(43,18-46-36-33(45-10)32(44-9)29(41)23(6)48-36)34-26(49-34)14-13-25(39)20(3)16-21(4)31(19(2)12-15-28(40)50-27)51-35-30(42)24(38(7)8)17-22(5)47-35/h12-15,19-24,26-27,29-36,41-43H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24-,26+,27+,29+,30+,31+,32+,33+,34-,35-,36+,37-/m0/s1
  • InChiKey: 
    WWIDEZOUVSJVHS-LWQULZAOSA-N
  • SMARTS: 
    [#6]-[#6]-[#6@H]1-[#8]-[#6](=[#8])/[#6]=[#6]/[#6@H](-[#6])-[#6@@H](-[#8]-[#6@@H]2-[#8]-[#6@H](-[#6])-[#6]-[#6@@H](-[#6@H]-2-[#8])-[#7](-[#6])-[#6])-[#6@@H](-[#6])-[#6]-[#6@@H](-[#6])-[#6](=[#8])/[#6]=[#6]/[#6@H]2-[#8]-[#6@@H]-2-[#6@]-1(-[#8])-[#6]-[#8]-[#6@@H]1-[#8]-[#6@H](-[#6])-[#6@@H](-[#8])-[#6@@H](-[#8]-[#6])-[#6@H]-1-[#8]-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 49787022 PDB Logo QTZ

RNA-SM complexes

PDB code Deposition date Reference publication
7a0r Aug. 10, 2020 Breiner-Goldstein Elinor, Eyal Zohar, Matzov Donna, Halfon Yehuda, Cimicata Giuseppe, Baum Moti, Rokney Assaf, Ezernitchi Analia V, Lowell Andrew N, Schmidt Jennifer J, Rozenberg Haim, Zimmerman Ella, Bashan Anat, Valinsky Lea, Anzai Yojiro, Sherman David H, Yonath Ada. 2021. Ribosome-binding and anti-microbial studies of the mycinamicins, 16-membered macrolide antibiotics from Micromonospora griseorubida Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 727.41 g/mol
HBA 14
HBD 3
HBA + HBD
AlogP 1.76
TPSA 175.21
RB 9

Radar chart