HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1JA7

Identifiers

  • Canonical SMILES: 
    CO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O[C@H](CO)[C@H]3NC(C)=O)O[C@@H]4[C@@H](O)[C@@H](NC(N)=N)O[C@@H](CO)[C@@H]4OC(N)=O)[C@@H]2O
  • InChi: 
    InChI=1S/C29H51N5O21/c1-7(39)33-12-8(3-35)49-26(54-23-16(43)24(34-28(30)31)48-11(6-38)20(23)55-29(32)46)17(44)21(12)52-27-18(45)22(13(40)9(4-36)50-27)53-25-15(42)14(41)19(47-2)10(5-37)51-25/h8-27,35-38,40-45H,3-6H2,1-2H3,(H2,32,46)(H,33,39)(H4,30,31,34)/t8-,9-,10-,11+,12-,13+,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25+,26+,27+/m1/s1
  • InChiKey: 
    IDNIPLSFYFMZQT-LORGCGRJSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

177866519

RNA-SM complexes

PDB code Deposition date Reference publication
9qqq April 1, 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. . Saskemycin, a potent and selective antimycobacterial agent targeting a unique site on the ribosome []

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 805.31 g/mol
HBA 22
HBD 15
HBA + HBD
AlogP -9.36
TPSA 419.46
RB 14

Radar chart