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Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1CQ7

Identifiers

  • Canonical SMILES:
    C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@](C)(CCn4cc(nn4)c5ccccc5)[C@@H](O)[C@@H]3C)OC(=O)CO
  • IUPAC name:
    (3aS,4R,5S,6S,8R,9R,9aR,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-[2-(4-phenyl-1H-1,2,3-triazol-1-yl)ethyl]decahydro-3a,9-propanocyclopenta[8]annulen-8-yl hydroxyacetate
  • InChi:
    InChI=1S/C30H41N3O5/c1-19-10-12-30-13-11-23(35)26(30)29(19,4)24(38-25(36)18-34)16-28(3,27(37)20(30)2)14-15-33-17-22(31-32-33)21-8-6-5-7-9-21/h5-9,17,19-20,24,26-27,34,37H,10-16,18H2,1-4H3/t19-,20+,24-,26+,27+,28+,29+,30+/m1/s1
  • InChiKey:
    NFFCYTBIKKCCJF-MFFDUWTKSA-N
  • SMARTS:
    [#6]-[#6@@H]1-[#6]-[#6]-[#6@@]23-[#6]-[#6]-[#6](=[#8])-[#6@H]-2-[#6@]-1(-[#6])-[#6@@H](-[#6]-[#6@](-[#6])(-[#6]-[#6]-[#7]1:[#6]:[#6](:[#7]:[#7]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6@@H](-[#8])-[#6@@H]-3-[#6])-[#8]-[#6](=[#8])-[#6]-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

RNA-SM complexes

PDB code Deposition date Reference publication
9q6r Aug. 22, 2025 No publication
9q6r Aug. 22, 2025 No publication

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 523.31 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 4.05
TPSA 114.54
RB 6

Radar chart