HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound RPO

Identifiers

  • Canonical SMILES: 
    NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](OCc5ccccc5)[C@H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
  • IUPAC name: 
    (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside
  • InChi: 
    InChI=1S/C30H51N5O14/c31-7-14-20(39)21(40)17(34)28(44-14)48-26-16(9-37)46-30(23(26)42)49-27-19(38)12(32)6-13(33)24(27)47-29-18(35)22(41)25(15(8-36)45-29)43-10-11-4-2-1-3-5-11/h1-5,12-30,36-42H,6-10,31-35H2/t12-,13+,14+,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
  • InChiKey: 
    DRHDMQJFWDZMND-JCNXQQRHSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

71627367

RNA-SM complexes

PDB code Deposition date Reference publication
4b3s July 26, 2012 Perez-Fernandez Déborah, Shcherbakov Dmitri, Matt Tanja, Leong Ng Chyan, Kudyba Iwona, Duscha Stefan, Boukari Heithem, Patak Rashmi, Dubbaka Srinivas Reddy, Lang Kathrin, Meyer Martin, Akbergenov Rashid, Freihofer Pietro, Vaddi Swapna, Thommes Pia, Ramakrishnan V., Vasella Andrea, Böttger Erik C.. . 4′-O-substitutions determine selectivity of aminoglycoside antibiotics Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 705.34 g/mol
HBA 19
HBD 12
HBA + HBD
AlogP -6.64
TPSA 336.32
RB 12

Radar chart