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Harnessing RIBOnucleic acid - Small molecules Structures

Compound O7S

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]1CC=C)n3
  • IUPAC name: 
    (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-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/C30H40FN3O6/c1-5-8-21-11-12-26(36)32-13-6-9-20(4)15-23(35)16-22(31)17-27-33-24(18-39-27)29(37)34-14-7-10-25(34)30(38)40-28(21)19(2)3/h5-6,9,11-12,15,18-19,21-23,25,28,35H,1,7-8,10,13-14,16-17H2,2-4H3,(H,32,36)/b9-6+,12-11+,20-15+/t21-,22-,23-,25-,28-/m1/s1
  • InChiKey: 
    GWIAEMBAGQHJHW-CLECSTCYSA-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]-[#6]=[#6]):[#7]:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 146170539 PDB Logo O7S

RNA-SM complexes

PDB code Deposition date Reference publication
6pc6 June 16, 2019 Li Qi, Pellegrino Jenna, Lee D. John, Tran Arthur A., Chaires Hector A., Wang Ruoxi, Park Jesslyn E., Ji Kaijie, Chow David, Zhang Na, Brilot Axel F., Biel Justin T., van Zundert Gydo, Borrelli Kenneth, Shinabarger Dean, Wolfe Cindy, Murray Beverly, Jacobson Matthew P., Mühle Estelle, Chesneau Olivier, Fraser James S., Seiple Ian B.. 2020. Synthetic group A streptogramin antibiotics that overcome Vat resistance Nature
6wyv May 13, 2020 Li Qi, Pellegrino Jenna, Lee D. John, Tran Arthur A., Chaires Hector A., Wang Ruoxi, Park Jesslyn E., Ji Kaijie, Chow David, Zhang Na, Brilot Axel F., Biel Justin T., van Zundert Gydo, Borrelli Kenneth, Shinabarger Dean, Wolfe Cindy, Murray Beverly, Jacobson Matthew P., Mühle Estelle, Chesneau Olivier, Fraser James S., Seiple Ian B.. 2020. Synthetic group A streptogramin antibiotics that overcome Vat resistance Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 557.29 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 3.86
TPSA 121.97
RB 3

Radar chart