HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound G19

Identifiers

  • Canonical SMILES: 
    C[C@@H]1C=C[C@@]23C[C@H](O)C(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)NC(=O)c4ccc(N)nn4
  • IUPAC name: 
    (2S,3aR,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-2,5-dihydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-prop[1]enocyclopenta[8]annulen-8-yl [(6-aminopyridazin-3-yl)carbonyl]carbamate
  • InChi: 
    InChI=1S/C26H34N4O6/c1-6-24(4)12-17(36-23(35)28-22(34)15-7-8-18(27)30-29-15)25(5)13(2)9-10-26(14(3)21(24)33)11-16(31)19(32)20(25)26/h6-10,13-14,16-17,20-21,31,33H,1,11-12H2,2-5H3,(H2,27,30)(H,28,34,35)/t13-,14+,16+,17-,20+,21+,24-,25+,26+/m1/s1
  • InChiKey: 
    UQIPGFDHSLPFHW-YEAQTOLVSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

16058644

RNA-SM complexes

PDB code Deposition date Reference publication
2ogm Jan. 7, 2007 Davidovich Chen, Bashan Anat, Auerbach-Nevo Tamar, Yaggie Rachel D., Gontarek Richard R., Yonath Ada. . Induced-fit tightens pleuromutilins binding to ribosomes and remote interactions enable their selectivity Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 498.25 g/mol
HBA 9
HBD 4
HBA + HBD
AlogP 2.04
TPSA 164.73
RB 3

Radar chart