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Harnessing RIBOnucleic acid - Small molecules Structures

Compound PEV

Identifiers

  • Canonical SMILES: 
    CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](O)(=O)OCCN
  • IUPAC name: 
    (1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl octadecanoate
  • InChi: 
    InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m0/s1
  • InChiKey: 
    RPJZYOHZALDGKI-QNGWXLTQSA-N
  • SMARTS: 
    [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8]-[#6@@H](-[#6]-[#8]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])-[#6]-[#8]-[#15@](-[#8])(=[#8])-[#8]-[#6]-[#6]-[#7]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 16040250 PDB Logo PEV

RNA-SM complexes

PDB code Deposition date Reference publication
4v6m Feb. 8, 2011 Frauenfeld Jens, Gumbart James, Sluis Eli O van der, Funes Soledad, Gartmann Marco, Beatrix Birgitta, Mielke Thorsten, Berninghausen Otto, Becker Thomas, Schulten Klaus, Beckmann Roland. 2011. Cryo-EM structure of the ribosome–SecYE complex in the membrane environment Nature Structural & Molecular Biology
4v6m Feb. 8, 2011 Frauenfeld Jens, Gumbart James, Sluis Eli O van der, Funes Soledad, Gartmann Marco, Beatrix Birgitta, Mielke Thorsten, Berninghausen Otto, Becker Thomas, Schulten Klaus, Beckmann Roland. 2011. Cryo-EM structure of the ribosome–SecYE complex in the membrane environment Nature Structural & Molecular Biology
4v6m Feb. 8, 2011 Frauenfeld Jens, Gumbart James, Sluis Eli O van der, Funes Soledad, Gartmann Marco, Beatrix Birgitta, Mielke Thorsten, Berninghausen Otto, Becker Thomas, Schulten Klaus, Beckmann Roland. 2011. Cryo-EM structure of the ribosome–SecYE complex in the membrane environment Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 719.55 g/mol
HBA 8
HBD 2
HBA + HBD
AlogP 11.28
TPSA 134.38
RB 39

Radar chart