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Harnessing RIBOnucleic acid - Small molecules Structures

Compound HZD

Identifiers

  • Canonical SMILES: 
    C[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(=O)N[C@@H]45)c6ccccc16
  • IUPAC name: 
    4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
  • InChi: 
    InChI=1S/C38H48N6O6S2/c1-43-17-14-27(28-8-2-3-9-30(28)43)24-36-44(31-10-4-5-11-32(31)52-36)25-35(46)40-16-19-49-21-23-50-22-20-48-18-15-39-34(45)13-7-6-12-33-37-29(26-51-33)41-38(47)42-37/h2-5,8-11,14,17,29,33,37H,6-7,12-13,15-16,18-26H2,1H3,(H2-2,39,40,41,42,45,46,47)/p+2/t29-,33-,37-/m1/s1
  • InChiKey: 
    SGYJIWSWMOUKKZ-GTCKRINLSA-P
  • SMARTS: 
    [#6]-[#7+]1:[#6]:[#6]:[#6](-[#6]-[#6]2:[#16]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#7+]:2-[#6]-[#6](=[#8])-[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]-[#6@H]2-[#16]-[#6]-[#6@H]3-[#7]-[#6](=[#8])-[#7]-[#6@@H]-2-3):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 137796763 PDB Logo HZD

RNA-SM complexes

PDB code Deposition date Reference publication
6e8u July 31, 2018 Trachman Robert J., Autour Alexis, Jeng Sunny C. Y., Abdolahzadeh Amir, Andreoni Alessio, Cojocaru Razvan, Garipov Ramil, Dolgosheina Elena V., Knutson Jay R., Ryckelynck Michael, Unrau Peter J., Ferré-D’Amaré Adrian R.. 2019. Structure and functional reselection of the Mango-III fluorogenic RNA aptamer Nature Chemical Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 750.32 g/mol
HBA 8
HBD 4
HBA + HBD
AlogP 2.77
TPSA 134.78
RB 21

Radar chart