HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound EDS

Identifiers

  • Canonical SMILES: 
    CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N)CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN
  • IUPAC name: 
    (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide
  • InChi: 
    InChI=1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1
  • InChiKey: 
    IYDYFVUFSPQPPV-PEXOCOHZSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

42613186 CHEMBL1650559 DB12615

RNA-SM complexes

PDB code Deposition date Reference publication
7lh5 Jan. 21, 2021 Golkar Tolou, Bassenden Angelia V., Maiti Krishnagopal, Arya Dev P., Schmeing T. Martin, Berghuis Albert M.. . Structural basis for plazomicin antibiotic action and resistance Communications Biology
7lh5 Jan. 21, 2021 Golkar Tolou, Bassenden Angelia V., Maiti Krishnagopal, Arya Dev P., Schmeing T. Martin, Berghuis Albert M.. . Structural basis for plazomicin antibiotic action and resistance Communications Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 592.34 g/mol
HBA 15
HBD 11
HBA + HBD
AlogP -5.36
TPSA 269.29
RB 13

Radar chart