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Harnessing RIBOnucleic acid - Small molecules Structures

Compound MYL

Identifiers

  • Canonical SMILES: 
    CO[C@@H]1[C@H]2OCO[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CO)C1(C)C
  • IUPAC name: 
    (2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
  • InChi: 
    InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22-,24-/m1/s1
  • InChiKey: 
    IJASURGZDJYQGF-RXLGVIKCSA-N
  • SMARTS: 
    [#6]-[#8]-[#6@@H]1-[#6@H]2-[#8]-[#6]-[#8]-[#6@@H](-[#7]-[#6](=[#8])-[#6@@H](-[#8])-[#6@]3(-[#6]-[#6](=[#6])-[#6@@H](-[#6])-[#6@@H](-[#6])-[#8]-3)-[#8]-[#6])-[#6@H]-2-[#8]-[#6@H](-[#6]-[#6@H](-[#8])-[#6]-[#8])-[#6]-1(-[#6])-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 44583760 ChEMBL Logo CHEMBL497719 PDB Logo MYL

RNA-SM complexes

PDB code Deposition date Reference publication
3i55 July 3, 2009 Gürel Güliz, Blaha Gregor, Steitz Thomas A., Moore Peter B.. 2009. Structures of Triacetyloleandomycin and Mycalamide A Bind to the Large Ribosomal Subunit of Haloarcula marismortui Antimicrobial Agents and Chemotherapy

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 503.27 g/mol
HBA 10
HBD 4
HBA + HBD
AlogP 0.06
TPSA 145.17
RB 8

Radar chart