HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound 62B

Identifiers

  • Canonical SMILES:
    C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@@H]4CC[C@@H](N)C[C@H]4O
  • IUPAC name:
    (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate
  • InChi:
    InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1
  • InChiKey:
    KPVIXBKIJXZQJX-FCEONZPQSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


25185057

CHEMBL3291398

DB12825

RNA-SM complexes

PDB code Deposition date Reference publication
5hl7 Jan. 14, 2016 Eyal Zohar, Matzov Donna, Krupkin Miri, Paukner Susanne, Riedl Rosemarie, Rozenberg Haim, Zimmerman Ella, Bashan Anat, Yonath Ada. . A novel pleuromutilin antibacterial compound, its binding mode and selectivity mechanism Scientific Reports

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 507.30 g/mol
HBA 7
HBD 3
HBA + HBD
AlogP 3.87
TPSA 109.85
RB 5

Radar chart