HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound O8V

Identifiers

  • Canonical SMILES: 
    C[C@@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5
  • IUPAC name: 
    (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
  • InChi: 
    InChI=1S/C38H43N5O9/c1-23-8-6-14-39-33(46)13-12-24(2)35(25(3)21-51-38(49)42-32-17-26-9-4-5-10-27(26)20-40-32)52-37(48)31-11-7-15-43(31)36(47)30-22-50-34(41-30)19-29(45)18-28(44)16-23/h4-6,8-10,12-13,16-17,20,22,24-25,28,31,35,44H,7,11,14-15,18-19,21H2,1-3H3,(H,39,46)(H,40,42,49)/b8-6+,13-12+,23-16+/t24-,25+,28-,31-,35+/m1/s1
  • InChiKey: 
    TZVIVTYQVAVLJC-VQXLESIQSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

137476785

RNA-SM complexes

PDB code Deposition date Reference publication
6pct June 18, 2019 Li Qi, Pellegrino Jenna, Lee D. John, Tran Arthur A., Chaires Hector A., Wang Ruoxi, Park Jesslyn E., Ji Kaijie, Chow David, Zhang Na, Brilot Axel F., Biel Justin T., van Zundert Gydo, Borrelli Kenneth, Shinabarger Dean, Wolfe Cindy, Murray Beverly, Jacobson Matthew P., Mühle Estelle, Chesneau Olivier, Fraser James S., Seiple Ian B.. . Synthetic group A streptogramin antibiotics that overcome Vat resistance Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 713.31 g/mol
HBA 11
HBD 3
HBA + HBD
AlogP 4.31
TPSA 190.26
RB 4

Radar chart