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Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1JAI

Identifiers

  • Canonical SMILES: 
    CNC(=N)NCCCCNC(=N)N[C@H]1O[C@@H](CO)[C@H](OC(N)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](NC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](OC)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O
  • InChi: 
    InChI=1S/C35H64N8O21/c1-12(48)42-17-13(8-44)58-31(63-28-21(52)29(57-16(11-47)25(28)64-35(38)55)43-34(37)41-7-5-4-6-40-33(36)39-2)22(53)26(17)61-32-23(54)27(18(49)14(9-45)59-32)62-30-20(51)19(50)24(56-3)15(10-46)60-30/h13-32,44-47,49-54H,4-11H2,1-3H3,(H2,38,55)(H,42,48)(H3,36,39,40)(H3,37,41,43)/t13-,14-,15-,16+,17-,18+,19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29+,30+,31+,32+/m1/s1
  • InChiKey: 
    AEUZWXFILCTIFJ-KFUOLALQSA-N
  • SMARTS: 
    [#6]-[#7]-[#6](=[#7])-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=[#7])-[#7]-[#6@H]1-[#8]-[#6@@H](-[#6]-[#8])-[#6@H](-[#8]-[#6](-[#7])=[#8])-[#6@H](-[#8]-[#6@@H]2-[#8]-[#6@H](-[#6]-[#8])-[#6@@H](-[#7]-[#6](-[#6])=[#8])-[#6@H](-[#8]-[#6@@H]3-[#8]-[#6@H](-[#6]-[#8])-[#6@H](-[#8])-[#6@H](-[#8]-[#6@@H]4-[#8]-[#6@H](-[#6]-[#8])-[#6@H](-[#8]-[#6])-[#6@H](-[#8])-[#6@H]-4-[#8])-[#6@H]-3-[#8])-[#6@H]-2-[#8])-[#6@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 177866520 PDB Logo A1JAI

RNA-SM complexes

PDB code Deposition date Reference publication
32nj July 16, 2026 No publication
9qsj April 5, 2025 Wright Gerard, Cook Michael, Xu Min, Morici Martino, Travin Dmitrii, Wang Wenliang, Klepacki Dorota, Chhabra Nandini, Rao Vishwas, Sahile Henok, Hackenberger Dirk, Safdari Haaris, Berger Max, Corazza Martina, Bond Austin, Guitor Allison., Tertigas Dominique, Wang Lijun, Schaenzer Adam, Ejim Linda, Yarlagadda Venkateswarlu, Gomez James, Surette Michael, Av-Gay Yossef, Dhar Neeraj, Hung Deborah, Vázquez-Laslop Nora, Mankin Alexander, Wilson Daniel. 2025. Saskemycin, a potent and selective antimycobacterial agent targeting a unique site on the ribosome preprint (Research Square)
9sro Sept. 24, 2025 Wright Gerard, Cook Michael, Xu Min, Morici Martino, Travin Dmitrii, Wang Wenliang, Klepacki Dorota, Chhabra Nandini, Rao Vishwas, Sahile Henok, Hackenberger Dirk, Safdari Haaris, Berger Max, Corazza Martina, Bond Austin, Guitor Allison., Tertigas Dominique, Wang Lijun, Schaenzer Adam, Ejim Linda, Yarlagadda Venkateswarlu, Gomez James, Surette Michael, Av-Gay Yossef, Dhar Neeraj, Hung Deborah, Vázquez-Laslop Nora, Mankin Alexander, Wilson Daniel. 2025. Saskemycin, a potent and selective antimycobacterial agent targeting a unique site on the ribosome preprint (Research Square)

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 932.42 g/mol
HBA 23
HBD 18
HBA + HBD
AlogP -9.20
TPSA 453.38
RB 19

Radar chart