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
  • SMARTS: 
    [#6]-[#7]-[#6@@H]1-[#6@@H](-[#8])-[#6@H](-[#8]-[#6]-[#6@]-1(-[#6])-[#8])-[#8]-[#6@H]1-[#6@H](-[#7])-[#6]-[#6@H](-[#7])-[#6@@H](-[#8]-[#6@H]2-[#8]-[#6](=[#6]-[#6]-[#6@H]-2-[#7])-[#6]-[#8])-[#6@@H]-1-[#8]

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