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Harnessing RIBOnucleic acid - Small molecules Structures

Compound O8J

Identifiers

  • Canonical SMILES: 
    CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(CC(=O)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,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
  • InChi: 
    InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,23-,26-/m1/s1
  • InChiKey: 
    JOOMGSFOCRDAHL-WPZKFCHQSA-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](=[#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 11756669 ChEMBL Logo CHEMBL2105600 PDB Logo O8J

RNA-SM complexes

PDB code Deposition date Reference publication
6pcq June 18, 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

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 527.26 g/mol
HBA 8
HBD 2
HBA + HBD
AlogP 2.53
TPSA 139.04
RB 1

Radar chart