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Harnessing RIBOnucleic acid - Small molecules Structures

Compound P5E

Identifiers

  • Canonical SMILES: 
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
  • InChi: 
    InChI=1S/C9H15N2O14P3S/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(23-8)3-22-28(21,29)25-27(19,20)24-26(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,29)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-,28+/m1/s1
  • InChiKey: 
    BWPNYQWDXHLOGU-KWWYXVLOSA-N
  • SMARTS: 
    [#8]-[#6@H]1-[#6@@H](-[#8])-[#6@@H](-[#8]-[#6@@H]-1-[#6]-[#8]-[#15@@](-[#16])(=[#8])-[#8]-[#15](-[#8])(=[#8])-[#8]-[#15](-[#8])(-[#8])=[#8])-[#7]1:[#6]:[#6]:[#6](=[#8]):[#7]:[#6]:1=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PDB Logo P5E

RNA-SM complexes

PDB code Deposition date Reference publication
6ymw April 10, 2020 De Wijngaert Brent, Sultana Shemaila, Singh Anupam, Dharia Chhaya, Vanbuel Hans, Shen Jiayu, Vasilchuk Daniel, Martinez Sergio E., Kandiah Eaazhisai, Patel Smita S., Das Kalyan. 2021. Cryo-EM Structures Reveal Transcription Initiation Steps by Yeast Mitochondrial RNA Polymerase Molecular Cell
8opp April 7, 2023 Yi Gangshun, Ye Mingda, Carrique Loic, El-Sagheer Afaf, Brown Tom, Norbury Chris J., Zhang Peijun, Gilbert Robert J. C.. 2024. Structural basis for activity switching in polymerases determining the fate of let-7 pre-miRNAs Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 499.95 g/mol
HBA 11
HBD 7
HBA + HBD
AlogP -1.56
TPSA 244.14
RB 8

Radar chart