HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 3LK

Identifiers

  • Canonical SMILES: 
    CC[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C2)C(=O)[C@@H](N)C(C)C)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O
  • IUPAC name: 
    (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3S)-1-(L-valyl)piperidin-3-yl]sulfanyl}acetate
  • InChi: 
    InChI=1S/C32H54N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h19-22,24,26-28,37H,8-18,33H2,1-7H3/t20-,21+,22+,24-,26+,27+,28+,30-,31+,32+/m1/s1
  • InChiKey: 
    DQQBLGJALGOFPM-JCNPUBELSA-N
  • SMARTS: 
    [#6]-[#6]-[#6@]1(-[#6])-[#6]-[#6@@H](-[#8]-[#6](=[#8])-[#6]-[#16]-[#6@H]2-[#6]-[#6]-[#6]-[#7](-[#6]-2)-[#6](=[#8])-[#6@@H](-[#7])-[#6](-[#6])-[#6])-[#6@]2(-[#6])-[#6@H](-[#6])-[#6]-[#6]-[#6@]3(-[#6]-[#6]-[#6](=[#8])-[#6@@H]-2-3)-[#6@@H](-[#6])-[#6@@H]-1-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

137348156

RNA-SM complexes

PDB code Deposition date Reference publication
4wfb Sept. 14, 2014 Eyal Zohar, Matzov Donna, Krupkin Miri, Wekselman Itai, Paukner Susanne, Zimmerman Ella, Rozenberg Haim, Bashan Anat, Yonath Ada. . Structural insights into species-specific features of the ribosome from the pathogen Staphylococcus aureus Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 578.38 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 4.82
TPSA 109.93
RB 7

Radar chart