HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 13T

Identifiers

  • Canonical SMILES: 
    CO[C@H]1[C@H](C)C(=O)[C@H](C)[C@@H](O)\C(=C\[C@H](C)C(=O)CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)\C=C/C)C
  • IUPAC name: 
    (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy{(2R,3R)-2-methyl-3-[(1S,2Z)-1-methylbut-2-en-1-yl]oxiran-2-yl}methyl]-4-methoxy-5,7,9,11,15-pentamethyloxacyclooctadec-9-ene-2,6,12,16-tetrone (non-preferred name)
  • InChi: 
    InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32-/m1/s1
  • InChiKey: 
    YTOSLGBJMGPGPA-AYJAMTIUSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

16040283

RNA-SM complexes

PDB code Deposition date Reference publication
2otj Feb. 8, 2007 Schroeder Susan J., Blaha Gregor, Tirado-Rives Julian, Steitz Thomas A., Moore Peter B.. . The Structures of Antibiotics Bound to the E Site Region of the 50 S Ribosomal Subunit of Haloarcula marismortui: 13-Deoxytedanolide and Girodazole Journal of Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 594.73 g/mol
HBA not available
HBD not available
HBA + HBD
AlogP not available
TPSA not available
RB not available

Radar chart