HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound TAO

Identifiers

  • Canonical SMILES: 
    CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O)O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C
  • IUPAC name: 
    (3R,5R,6R,7S,8R,11R,12S,13R,14S,15R)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate
  • InChi: 
    InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20-,21+,22-,23-,24-,25-,26+,30+,31+,32+,33+,34-,35+,36+,37-,40+,41-/m1/s1
  • InChiKey: 
    LQCLVBQBTUVCEQ-CLPGKMRCSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

5289436 DB13179

RNA-SM complexes

PDB code Deposition date Reference publication
3i56 July 3, 2009 Gürel Güliz, Blaha Gregor, Steitz Thomas A., Moore Peter B.. . Structures of Triacetyloleandomycin and Mycalamide A Bind to the Large Ribosomal Subunit of Haloarcula marismortui Antimicrobial Agents and Chemotherapy

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 813.45 g/mol
HBA 16
HBD 0
HBA + HBD
AlogP 3.62
TPSA 184.19
RB 9

Radar chart