HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound AB9

Identifiers

  • Canonical SMILES: 
    NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN)[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-2-{2-[(2-aminoethyl)amino]ethoxy}-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide
  • InChi: 
    InChI=1S/C20H43N7O8/c21-2-1-11(28)19(32)27-10-7-9(24)17(16(31)18(10)33-6-5-26-4-3-22)35-20-13(25)15(30)14(29)12(8-23)34-20/h9-18,20,26,28-31H,1-8,21-25H2,(H,27,32)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,20+/m0/s1
  • InChiKey: 
    OGRDTONULPXNRP-HSDDYVLRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

6540280

RNA-SM complexes

PDB code Deposition date Reference publication
2f4t 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
2f4v 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 509.32 g/mol
HBA 14
HBD 11
HBA + HBD
AlogP -6.68
TPSA 279.84
RB 13

Radar chart