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Harnessing RIBOnucleic acid - Small molecules Structures

Compound MQ6

Identifiers

  • Canonical SMILES: 
    COC(=O)C[C@@](O)(CCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC
  • IUPAC name: 
    (9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine
  • InChi: 
    InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28+/m1/s1
  • InChiKey: 
    HAVJATCHLFRDHY-ZBVBGGFBSA-N
  • SMARTS: 
    [#6]-[#8]-[#6](=[#8])-[#6]-[#6@@](-[#8])(-[#6]-[#6]-[#6](-[#6])(-[#6])-[#8])-[#6](=[#8])-[#8]-[#6@H]1-[#6@H]2-[#6]3:[#6]:[#6]4-[#8]-[#6]-[#8]-[#6]:4:[#6]:[#6]:3-[#6]-[#6]-[#7]3-[#6]-[#6]-[#6]-[#6@]-2-3-[#6]=[#6]-1-[#8]-[#6]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 29927670 PDB Logo MQ6

RNA-SM complexes

PDB code Deposition date Reference publication
7ucj March 16, 2022 Arango Daniel, Sturgill David, Yang Renbin, Kanai Tapan, Bauer Paulina, Roy Jyoti, Wang Ziqiu, Hosogane Masaki, Schiffers Sarah, Oberdoerffer Shalini. 2022. Direct epitranscriptomic regulation of mammalian translation initiation through N4-acetylcytidine Molecular Cell
7uck March 16, 2022 Arango Daniel, Sturgill David, Yang Renbin, Kanai Tapan, Bauer Paulina, Roy Jyoti, Wang Ziqiu, Hosogane Masaki, Schiffers Sarah, Oberdoerffer Shalini. 2022. Direct epitranscriptomic regulation of mammalian translation initiation through N4-acetylcytidine Molecular Cell

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 531.25 g/mol
HBA 10
HBD 2
HBA + HBD
AlogP 2.19
TPSA 123.99
RB 8

Radar chart