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HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound XXX

Identifiers

  • Canonical SMILES: 
    NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
  • IUPAC name: 
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
  • InChi: 
    InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
  • InChiKey: 
    SYJXFKPQNSDJLI-HKEUSBCWSA-N
  • SMARTS: 
    [#7]-[#6]-[#6@H]1-[#8]-[#6@H](-[#8]-[#6@@H]2-[#6@@H](-[#7])-[#6]-[#6@@H](-[#7])-[#6@H](-[#8])-[#6@H]-2-[#8])-[#6@H](-[#7])-[#6@@H](-[#8])-[#6@@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 72392 ChEMBL Logo CHEMBL427409 PDB Logo XXX DrugBank Logo DB04808

RNA-SM complexes

PDB code Deposition date Reference publication
2et8 Oct. 27, 2005 Francois B.. 2005. Crystal structures of complexes between aminoglycosides and decoding A site oligonucleotides: role of the number of rings and positive charges in the specific binding leading to miscoding Nucleic Acids Research
2f4s Nov. 24, 2005 Murray James B., Meroueh Samy O., Russell Rupert J.M., Lentzen Georg, Haddad Jalal, Mobashery Shahriar. 2006. Interactions of Designer Antibiotics and the Bacterial Ribosomal Aminoacyl-tRNA Site Chemistry & Biology
2fcx Dec. 13, 2005 Ennifar E.. 2006. Targeting the dimerization initiation site of HIV-1 RNA with aminoglycosides: from crystal to cell Nucleic Acids Research
2fcx Dec. 13, 2005 Ennifar E.. 2006. Targeting the dimerization initiation site of HIV-1 RNA with aminoglycosides: from crystal to cell Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 322.19 g/mol
HBA 10
HBD 8
HBA + HBD
AlogP -5.12
TPSA 203.46
RB 3

Radar chart