HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 95H

Identifiers

  • Canonical SMILES: 
    CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c2ccc(cc2)[N+]([O-])=O)[C@@H](C)O
  • InChi: 
    InChI=1S/C16H22N2O8S/c1-7(19)10(14-12(21)11(20)13(22)16(26-14)27-2)17-15(23)8-3-5-9(6-4-8)18(24)25/h3-7,10-14,16,19-22H,1-2H3,(H,17,23)/t7-,10-,11+,12-,13-,14-,16-/m1/s1
  • InChiKey: 
    KAMQPAUJKUPLQE-CVTPPLIDSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

129316476

RNA-SM complexes

PDB code Deposition date Reference publication
5nrg April 23, 2017 Matzov Donna, Eyal Zohar, Benhamou Raphael I., Shalev-Benami Moran, Halfon Yehuda, Krupkin Miri, Zimmerman Ella, Rozenberg Haim, Bashan Anat, Fridman Micha, Yonath Ada. . Structural insights of lincosamides targeting the ribosome of Staphylococcus aureus Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 402.11 g/mol
HBA 9
HBD 5
HBA + HBD
AlogP -0.76
TPSA 162.39
RB 6

Radar chart