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Harnessing RIBOnucleic acid - Small molecules Structures

Compound AQJ

Identifiers

  • Canonical SMILES: 
    CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O
  • IUPAC name: 
    (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
  • InChi: 
    InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1
  • InChiKey: 
    UZQBOFAUUTZOQE-VSLWXVDYSA-N
  • SMARTS: 
    [#6]-[#6]-[#6@H]1-[#8]-[#6](=[#8])-[#6@H](-[#6])-[#6](=[#8])-[#6@H](-[#6])-[#6@@H](-[#8]-[#6@@H]2-[#8]-[#6@H](-[#6])-[#6]-[#6@@H](-[#6@H]-2-[#8])-[#7](-[#6])-[#6])-[#6@@H](-[#6])-[#6]-[#6@@H](-[#6])-[#6](=[#8])/[#6]=[#6]/[#6@]-1(-[#6])-[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 5282037 PDB Logo AQJ

RNA-SM complexes

PDB code Deposition date Reference publication
5wit July 20, 2017 Almutairi Mashal M., Svetlov Maxim S., Hansen Douglas A., Khabibullina Nelli F., Klepacki Dorota, Kang Han-Young, Sherman David H., Vázquez-Laslop Nora, Polikanov Yury S., Mankin Alexander S.. 2017. Co-produced natural ketolides methymycin and pikromycin inhibit bacterial growth by preventing synthesis of a limited number of proteins Nucleic Acids Research
5wit July 20, 2017 Almutairi Mashal M., Svetlov Maxim S., Hansen Douglas A., Khabibullina Nelli F., Klepacki Dorota, Kang Han-Young, Sherman David H., Vázquez-Laslop Nora, Polikanov Yury S., Mankin Alexander S.. 2017. Co-produced natural ketolides methymycin and pikromycin inhibit bacterial growth by preventing synthesis of a limited number of proteins Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 525.33 g/mol
HBA 9
HBD 2
HBA + HBD
AlogP 2.51
TPSA 122.60
RB 4

Radar chart