HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 4M2

Identifiers

  • Canonical SMILES: 
    CO[C@@H]1[C@@H](C)O[C@H](OC/C(OC)=C2/O[C@H](Oc3ccc(cc3)\C=C(/C)C(=O)N[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)n5cnc6c(ncnc56)N(C)C)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1OC
  • IUPAC name: 
    3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine
  • InChi: 
    InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-/t18-,21-,23-,25-,26+,27+,28+,29-,31-,35-,36+,37+/m1/s1
  • InChiKey: 
    HELPZWNRUYNCJQ-NADCVASFSA-N
  • SMARTS: 
    [#6]-[#8]-[#6@@H]1-[#6@@H](-[#6])-[#8]-[#6@H](-[#8]-[#6]/[#6](-[#8]-[#6])=[#6]2/[#8]-[#6@H](-[#8]-[#6]3:[#6]:[#6]:[#6](:[#6]:[#6]:3)/[#6]=[#6](\[#6])-[#6](=[#8])-[#7]-[#6@H]3-[#6@@H](-[#8])-[#6@@H](-[#8]-[#6@@H]-3-[#6]-[#8])-[#7]3:[#6]:[#7]:[#6]4:[#6](:[#7]:[#6]:[#7]:[#6]:3:4)-[#7](-[#6])-[#6])-[#6@@H](-[#8])-[#6@@H]-2-[#8])-[#6@@H](-[#8])-[#6@H]-1-[#8]-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

137348262

RNA-SM complexes

PDB code Deposition date Reference publication
4z3s March 31, 2015 Polikanov Yury S., Starosta Agata L., Juette Manuel F., Altman Roger B., Terry Daniel S., Lu Wanli, Burnett Benjamin J., Dinos George, Reynolds Kevin A., Blanchard Scott C., Steitz Thomas A., Wilson Daniel N.. . Distinct tRNA Accommodation Intermediates Observed on the Ribosome with the Antibiotics Hygromycin A and A201A Molecular Cell
4z3s March 31, 2015 Polikanov Yury S., Starosta Agata L., Juette Manuel F., Altman Roger B., Terry Daniel S., Lu Wanli, Burnett Benjamin J., Dinos George, Reynolds Kevin A., Blanchard Scott C., Steitz Thomas A., Wilson Daniel N.. . Distinct tRNA Accommodation Intermediates Observed on the Ribosome with the Antibiotics Hygromycin A and A201A Molecular Cell

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 802.34 g/mol
HBA 18
HBD 6
HBA + HBD
AlogP -0.80
TPSA 250.93
RB 14

Radar chart