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Harnessing RIBOnucleic acid - Small molecules Structures

Compound QU2

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@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC
  • InChi: 
    InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1
  • InChiKey: 
    QABCJBNUVVMWAL-QBPANRIESA-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@@H]-1-[#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 53297410 PDB Logo QU2

RNA-SM complexes

PDB code Deposition date Reference publication
7a0s 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 711.42 g/mol
HBA 13
HBD 2
HBA + HBD
AlogP 2.65
TPSA 154.98
RB 9

Radar chart