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Harnessing RIBOnucleic acid - Small molecules Structures

Compound LMA

Identifiers

  • Canonical SMILES: 
    CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3)[C@@H]2C)[C@H](C)[C@@H](C)O)[C@@H]1C
  • IUPAC name: 
    (2S,3R,4R,6R)-6-{[(3R,4S,5R,6S,7S,9S,11R,12S,13S,14R)-12-(acetyloxy)-9-hydroxy-14-[(2R,3R)-3-hydroxybutan-2-yl]-6-{[(2S,3R,4S,6R)-4-methoxy-3,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyltetrahydro-2H-pyran-3-yl acetate (non-preferred name)
  • InChi: 
    InChI=1S/C43H74O15/c1-20-18-42(13,49)38(47)26(7)36(54-30(11)45)25(6)35(22(3)28(9)44)57-40(48)27(8)37(24(5)34(20)58-41-23(4)32(50-15)17-21(2)52-41)56-33-19-43(14,51-16)39(29(10)53-33)55-31(12)46/h20-29,32-37,39,41,44,49H,17-19H2,1-16H3/t20-,21+,22+,23+,24+,25-,26+,27+,28+,29-,32-,33-,34-,35+,36-,37-,39+,41-,42-,43+/m0/s1
  • InChiKey: 
    FIYJFVCGASKYLV-QDYGBMDYSA-N
  • SMARTS: 
    [#6]-[#8]-[#6@H]1-[#6]-[#6@@H](-[#6])-[#8]-[#6@@H](-[#8]-[#6@H]2-[#6@@H](-[#6])-[#6]-[#6@](-[#6])(-[#8])-[#6](=[#8])-[#6@H](-[#6])-[#6@@H](-[#8]-[#6](-[#6])=[#8])-[#6@@H](-[#6])-[#6@H](-[#8]-[#6](=[#8])-[#6@H](-[#6])-[#6@@H](-[#8]-[#6@H]3-[#6]-[#6@@](-[#6])(-[#8]-[#6])-[#6@H](-[#8]-[#6](-[#6])=[#8])-[#6@H](-[#6])-[#8]-3)-[#6@@H]-2-[#6])-[#6@H](-[#6])-[#6@@H](-[#6])-[#8])-[#6@@H]-1-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 52945232 PDB Logo LMA

RNA-SM complexes

PDB code Deposition date Reference publication
3pio Nov. 7, 2010 Belousoff Matthew J., Shapira Tal, Bashan Anat, Zimmerman Ella, Rozenberg Haim, Arakawa Kenji, Kinashi Haruyasu, Yonath Ada. 2011. Crystal structure of the synergistic antibiotic pair, lankamycin and lankacidin, in complex with the large ribosomal subunit Proceedings of the National Academy of Sciences
3pip Nov. 7, 2010 Belousoff Matthew J., Shapira Tal, Bashan Anat, Zimmerman Ella, Rozenberg Haim, Arakawa Kenji, Kinashi Haruyasu, Yonath Ada. 2011. Crystal structure of the synergistic antibiotic pair, lankamycin and lankacidin, in complex with the large ribosomal subunit Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 830.50 g/mol
HBA 15
HBD 2
HBA + HBD
AlogP 4.78
TPSA 191.81
RB 10

Radar chart