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Harnessing RIBOnucleic acid - Small molecules Structures

Compound VIF

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C\[C@H]1C)n3
  • IUPAC name: 
    (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
  • InChi: 
    InChI=1S/C28H38FN3O6/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-37-25)27(35)32-12-6-8-23(32)28(36)38-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5+,10-9+,18-13+/t19-,20-,21-,23-,26-/m1/s1
  • InChiKey: 
    DFSJQGCLWZVMOD-IQIMCDJDSA-N
  • SMARTS: 
    [#6]-[#6](-[#6])-[#6@H]1-[#8]-[#6](=[#8])-[#6@H]2-[#6]-[#6]-[#6]-[#7]-2-[#6](=[#8])-[#6]2:[#6]:[#8]:[#6](-[#6]-[#6@H](-[#9])-[#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 9914993 PDB Logo VIF

RNA-SM complexes

PDB code Deposition date Reference publication
4u20 July 16, 2014 Noeske Jonas, Huang Jian, Olivier Nelson B., Giacobbe Robert A., Zambrowski Mark, Cate Jamie H. D.. 2014. Synergy of Streptogramin Antibiotics Occurs Independently of Their Effects on Translation Antimicrobial Agents and Chemotherapy
4u20 July 16, 2014 Noeske Jonas, Huang Jian, Olivier Nelson B., Giacobbe Robert A., Zambrowski Mark, Cate Jamie H. D.. 2014. Synergy of Streptogramin Antibiotics Occurs Independently of Their Effects on Translation Antimicrobial Agents and Chemotherapy
4u27 July 16, 2014 Noeske Jonas, Huang Jian, Olivier Nelson B., Giacobbe Robert A., Zambrowski Mark, Cate Jamie H. D.. 2014. Synergy of Streptogramin Antibiotics Occurs Independently of Their Effects on Translation Antimicrobial Agents and Chemotherapy
4u27 July 16, 2014 Noeske Jonas, Huang Jian, Olivier Nelson B., Giacobbe Robert A., Zambrowski Mark, Cate Jamie H. D.. 2014. Synergy of Streptogramin Antibiotics Occurs Independently of Their Effects on Translation Antimicrobial Agents and Chemotherapy

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 531.27 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 3.30
TPSA 121.97
RB 1

Radar chart