HARIBOSS logo

HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1AIX

Identifiers

  • Canonical SMILES: 
    COc1ccc2c(CC(=O)N[C@H](CO)[C@H](O)c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC
  • IUPAC name: 
    13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
  • InChi: 
    InChI=1S/C31H29N3O9/c1-40-25-8-7-20-22(13-28(36)32-24(15-35)30(37)17-3-5-19(6-4-17)34(38)39)29-21-12-27-26(42-16-43-27)11-18(21)9-10-33(29)14-23(20)31(25)41-2/h3-8,11-12,14,24,30,35,37H,9-10,13,15-16H2,1-2H3/p+1/t24-,30-/m1/s1
  • InChiKey: 
    UZHFALJZQVUPGZ-AYWVHJORSA-O
  • SMARTS: 
    [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#6](-[#6]-[#6](=[#8])-[#7]-[#6@H](-[#6]-[#8])-[#6@H](-[#8])-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3)-[#7+](-[#8-])=[#8]):[#6]3-[#6]4:[#6]:[#6]5-[#8]-[#6]-[#8]-[#6]:5:[#6]:[#6]:4-[#6]-[#6]-[#7+]:3:[#6]:[#6]:2:[#6]:1-[#8]-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 171905202 PDB Logo A1AIX

RNA-SM complexes

PDB code Deposition date Reference publication
9b00 March 11, 2024 Batool Zahra, Pavlova Julia A., Paranjpe Madhura N., Tereshchenkov Andrey G., Lukianov Dmitrii A., Osterman Ilya A., Bogdanov Alexey A., Sumbatyan Natalia V., Polikanov Yury S.. 2024. Berberine analog of chloramphenicol exhibits a distinct mode of action and unveils ribosome plasticity Structure
9b00 March 11, 2024 Batool Zahra, Pavlova Julia A., Paranjpe Madhura N., Tereshchenkov Andrey G., Lukianov Dmitrii A., Osterman Ilya A., Bogdanov Alexey A., Sumbatyan Natalia V., Polikanov Yury S.. 2024. Berberine analog of chloramphenicol exhibits a distinct mode of action and unveils ribosome plasticity Structure

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 588.20 g/mol
HBA 9
HBD 3
HBA + HBD
AlogP 2.76
TPSA 153.50
RB 9

Radar chart