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Harnessing RIBOnucleic acid - Small molecules Structures

Compound DAI

Identifiers

  • Canonical SMILES: 
    CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2C1=O)c5ccccc35
  • IUPAC name: 
    (15S,19S)-1-(hydroxymethyl)-17-pentyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (non-preferred name)
  • InChi: 
    InChI=1S/C24H25NO3/c1-2-3-8-13-25-22(27)20-19-15-9-4-6-11-17(15)24(14-26,21(20)23(25)28)18-12-7-5-10-16(18)19/h4-7,9-12,19-21,26H,2-3,8,13-14H2,1H3/t19-,20-,21+,24+/m0/s1
  • InChiKey: 
    ZXWOIFZYPFUNNQ-VMIIQTFKSA-N
  • SMARTS: 
    [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1-[#6](=[#8])-[#6@H]2-[#6]3-[#6]4:[#6]:[#6]:[#6]:[#6]:[#6]:4-[#6](-[#6]-[#8])(-[#6@H]-2-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-3

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PDB Logo DAI

RNA-SM complexes

PDB code Deposition date Reference publication
1ykv Jan. 18, 2005 Serganov Alexander, Keiper Sonja, Malinina Lucy, Tereshko Valentina, Skripkin Eugene, Höbartner Claudia, Polonskaia Anna, Phan Anh Tuân, Wombacher Richard, Micura Ronald, Dauter Zbigniew, Jäschke Andres, Patel Dinshaw J. 2005. Structural basis for Diels-Alder ribozyme-catalyzed carbon-carbon bond formation Nature Structural & Molecular Biology
1ykv Jan. 18, 2005 Serganov Alexander, Keiper Sonja, Malinina Lucy, Tereshko Valentina, Skripkin Eugene, Höbartner Claudia, Polonskaia Anna, Phan Anh Tuân, Wombacher Richard, Micura Ronald, Dauter Zbigniew, Jäschke Andres, Patel Dinshaw J. 2005. Structural basis for Diels-Alder ribozyme-catalyzed carbon-carbon bond formation Nature Structural & Molecular Biology
1yls Jan. 19, 2005 Serganov Alexander, Keiper Sonja, Malinina Lucy, Tereshko Valentina, Skripkin Eugene, Höbartner Claudia, Polonskaia Anna, Phan Anh Tuân, Wombacher Richard, Micura Ronald, Dauter Zbigniew, Jäschke Andres, Patel Dinshaw J. 2005. Structural basis for Diels-Alder ribozyme-catalyzed carbon-carbon bond formation Nature Structural & Molecular Biology
1yls Jan. 19, 2005 Serganov Alexander, Keiper Sonja, Malinina Lucy, Tereshko Valentina, Skripkin Eugene, Höbartner Claudia, Polonskaia Anna, Phan Anh Tuân, Wombacher Richard, Micura Ronald, Dauter Zbigniew, Jäschke Andres, Patel Dinshaw J. 2005. Structural basis for Diels-Alder ribozyme-catalyzed carbon-carbon bond formation Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 375.18 g/mol
HBA 3
HBD 1
HBA + HBD
AlogP 3.22
TPSA 57.61
RB 5

Radar chart