HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound 6HS

Identifiers

  • Canonical SMILES:
    CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CO)[C@@H]2O
  • IUPAC name:
    (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
  • InChi:
    InChI=1S/C19H36N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,9-18,23-27H,4-7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
  • InChiKey:
    IZDCJSIPHXBXBL-YFMIWBNJSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


71297177

CHEMBL3245224

RNA-SM complexes

PDB code Deposition date Reference publication
4gpw Aug. 22, 2012 Kondo Jiro, Koganei Mai, Maianti Juan Pablo, Ly Vu Linh, Hanessian Stephen. . Crystal Structures of a Bioactive 6′-Hydroxy Variant of Sisomicin Bound to the Bacterial and Protozoal Ribosomal Decoding Sites ChemMedChem
4gpw Aug. 22, 2012 Kondo Jiro, Koganei Mai, Maianti Juan Pablo, Ly Vu Linh, Hanessian Stephen. . Crystal Structures of a Bioactive 6′-Hydroxy Variant of Sisomicin Bound to the Bacterial and Protozoal Ribosomal Decoding Sites ChemMedChem
4gpx Aug. 22, 2012 Kondo Jiro, Koganei Mai, Maianti Juan Pablo, Ly Vu Linh, Hanessian Stephen. . Crystal Structures of a Bioactive 6′-Hydroxy Variant of Sisomicin Bound to the Bacterial and Protozoal Ribosomal Decoding Sites ChemMedChem
4gpx Aug. 22, 2012 Kondo Jiro, Koganei Mai, Maianti Juan Pablo, Ly Vu Linh, Hanessian Stephen. . Crystal Structures of a Bioactive 6′-Hydroxy Variant of Sisomicin Bound to the Bacterial and Protozoal Ribosomal Decoding Sites ChemMedChem
4gpy Aug. 22, 2012 Kondo Jiro, Koganei Mai, Maianti Juan Pablo, Ly Vu Linh, Hanessian Stephen. . Crystal Structures of a Bioactive 6′-Hydroxy Variant of Sisomicin Bound to the Bacterial and Protozoal Ribosomal Decoding Sites ChemMedChem
4gpy Aug. 22, 2012 Kondo Jiro, Koganei Mai, Maianti Juan Pablo, Ly Vu Linh, Hanessian Stephen. . Crystal Structures of a Bioactive 6′-Hydroxy Variant of Sisomicin Bound to the Bacterial and Protozoal Ribosomal Decoding Sites ChemMedChem

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 448.25 g/mol
HBA 12
HBD 8
HBA + HBD
AlogP -3.82
TPSA 207.93
RB 6

Radar chart