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Harnessing RIBOnucleic acid - Small molecules Structures

Compound M2D

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H]1OC(=O)[C@@H](C)NC(=O)c2coc(C[C@@H](O)C[C@H](O)/C=C(C)/C=C\CNC(=O)/C=C/[C@H]1C)n2
  • InChi: 
    InChI=1S/C26H37N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-20,24,30-31H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6-,9-8+,16-11+/t17-,18-,19-,20+,24-/m1/s1
  • InChiKey: 
    SAQNYTQFLPVTNJ-YHZICBGDSA-N
  • SMARTS: 
    [#6]-[#6](-[#6])-[#6@H]1-[#8]-[#6](=[#8])-[#6@@H](-[#6])-[#7]-[#6](=[#8])-[#6]2:[#6]:[#8]:[#6](-[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])/[#6]=[#6](-[#6])/[#6]=[#6]\[#6]-[#7]-[#6](=[#8])/[#6]=[#6]/[#6@H]-1-[#6]):[#7]:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 137349724 PDB Logo M2D

RNA-SM complexes

PDB code Deposition date Reference publication
5vp2 May 4, 2017 Osterman Ilya A., Khabibullina Nelli F., Komarova Ekaterina S., Kasatsky Pavel, Kartsev Victor G., Bogdanov Alexey A., Dontsova Olga A., Konevega Andrey L., Sergiev Petr V., Polikanov Yury S.. 2017. Madumycin II inhibits peptide bond formation by forcing the peptidyl transferase center into an inactive state Nucleic Acids Research
5vp2 May 4, 2017 Osterman Ilya A., Khabibullina Nelli F., Komarova Ekaterina S., Kasatsky Pavel, Kartsev Victor G., Bogdanov Alexey A., Dontsova Olga A., Konevega Andrey L., Sergiev Petr V., Polikanov Yury S.. 2017. Madumycin II inhibits peptide bond formation by forcing the peptidyl transferase center into an inactive state Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 503.26 g/mol
HBA 8
HBD 4
HBA + HBD
AlogP 1.84
TPSA 150.99
RB 1

Radar chart