HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound AB6

Identifiers

  • Canonical SMILES: 
    NCCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN
  • IUPAC name: 
    (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide
  • InChi: 
    InChI=1S/C21H44N6O9/c22-3-1-5-26-6-7-34-19-11(27-20(33)12(29)2-4-23)8-10(24)18(17(19)32)36-21-14(25)16(31)15(30)13(9-28)35-21/h10-19,21,26,28-32H,1-9,22-25H2,(H,27,33)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1
  • InChiKey: 
    MJKNCJCIMZKDAF-BORACOTDSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

6540281

RNA-SM complexes

PDB code Deposition date Reference publication
2f4u Nov. 24, 2005 Murray James B., Meroueh Samy O., Russell Rupert J.M., Lentzen Georg, Haddad Jalal, Mobashery Shahriar. . Interactions of Designer Antibiotics and the Bacterial Ribosomal Aminoacyl-tRNA Site Chemistry & Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 524.32 g/mol
HBA 14
HBD 11
HBA + HBD
AlogP -6.25
TPSA 274.05
RB 14

Radar chart