HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1A1L

Identifiers

  • Canonical SMILES: 
    CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/C[C@@H](F)CS[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1
  • IUPAC name: 
    (4S,5aS,8S,8aR)-N-[(1R,4R,6Z,8R,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
  • InChi: 
    InChI=1S/C26H43FN2O6S/c1-13(2)9-15-7-8-34-23-16(10-15)11-28-19(23)25(33)29-18-14(3)5-4-6-17(27)12-36-26-22(32)20(30)21(31)24(18)35-26/h4-5,13-24,26,28,30-32H,6-12H2,1-3H3,(H,29,33)/b5-4-/t14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,26-/m1/s1
  • InChiKey: 
    GLEYKIFUQKWPHN-JPYIKDSJSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

169247147

RNA-SM complexes

PDB code Deposition date Reference publication
9d0j Aug. 7, 2024 Tresco Ben I. C., Wu Kelvin J. Y., Ramkissoon Antonio, Aleksandrova Elena V., Purdy Michael, See Dominic N. Y., Liu Richard Y., Polikanov Yury S., Myers Andrew G.. . Discovery of a fluorinated macrobicyclic antibiotic through chemical synthesis Nature Chemistry
9d0j Aug. 7, 2024 Tresco Ben I. C., Wu Kelvin J. Y., Ramkissoon Antonio, Aleksandrova Elena V., Purdy Michael, See Dominic N. Y., Liu Richard Y., Polikanov Yury S., Myers Andrew G.. . Discovery of a fluorinated macrobicyclic antibiotic through chemical synthesis Nature Chemistry

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 530.28 g/mol
HBA 8
HBD 5
HBA + HBD
AlogP 1.38
TPSA 120.28
RB 4

Radar chart