HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound WC9

Identifiers

  • Canonical SMILES: 
    CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CCS[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1
  • IUPAC name: 
    (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
  • InChi: 
    InChI=1S/C25H42N2O6S/c1-13(2)10-15-7-8-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-9-34-25-21(30)19(28)20(29)23(17)33-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25-/m1/s1
  • InChiKey: 
    GMONVEGLHZWYNO-JBYNEVPESA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

169247206

RNA-SM complexes

PDB code Deposition date Reference publication
8ud6 Sept. 28, 2023 Wu Kelvin J. Y., Tresco Ben I. C., Ramkissoon Antonio, Aleksandrova Elena V., Syroegin Egor A., See Dominic N. Y., Liow Priscilla, Dittemore Georgia A., Yu Meiyi, Testolin Giambattista, Mitcheltree Matthew J., Liu Richard Y., Svetlov Maxim S., Polikanov Yury S., Myers Andrew G.. . An antibiotic preorganized for ribosomal binding overcomes antimicrobial resistance Science
8ud6 Sept. 28, 2023 Wu Kelvin J. Y., Tresco Ben I. C., Ramkissoon Antonio, Aleksandrova Elena V., Syroegin Egor A., See Dominic N. Y., Liow Priscilla, Dittemore Georgia A., Yu Meiyi, Testolin Giambattista, Mitcheltree Matthew J., Liu Richard Y., Svetlov Maxim S., Polikanov Yury S., Myers Andrew G.. . An antibiotic preorganized for ribosomal binding overcomes antimicrobial resistance Science
8ud7 Sept. 28, 2023 Wu Kelvin J. Y., Tresco Ben I. C., Ramkissoon Antonio, Aleksandrova Elena V., Syroegin Egor A., See Dominic N. Y., Liow Priscilla, Dittemore Georgia A., Yu Meiyi, Testolin Giambattista, Mitcheltree Matthew J., Liu Richard Y., Svetlov Maxim S., Polikanov Yury S., Myers Andrew G.. . An antibiotic preorganized for ribosomal binding overcomes antimicrobial resistance Science
8ud7 Sept. 28, 2023 Wu Kelvin J. Y., Tresco Ben I. C., Ramkissoon Antonio, Aleksandrova Elena V., Syroegin Egor A., See Dominic N. Y., Liow Priscilla, Dittemore Georgia A., Yu Meiyi, Testolin Giambattista, Mitcheltree Matthew J., Liu Richard Y., Svetlov Maxim S., Polikanov Yury S., Myers Andrew G.. . An antibiotic preorganized for ribosomal binding overcomes antimicrobial resistance Science
8ud8 Sept. 28, 2023 Wu Kelvin J. Y., Tresco Ben I. C., Ramkissoon Antonio, Aleksandrova Elena V., Syroegin Egor A., See Dominic N. Y., Liow Priscilla, Dittemore Georgia A., Yu Meiyi, Testolin Giambattista, Mitcheltree Matthew J., Liu Richard Y., Svetlov Maxim S., Polikanov Yury S., Myers Andrew G.. . An antibiotic preorganized for ribosomal binding overcomes antimicrobial resistance Science

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 498.28 g/mol
HBA 8
HBD 5
HBA + HBD
AlogP 1.04
TPSA 120.28
RB 4

Radar chart