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Harnessing RIBOnucleic acid - Small molecules Structures

Compound GND

Identifiers

  • Canonical SMILES: 
    NC(=N)NCCC[C@H]([NH3+])C(O)=O
  • IUPAC name: 
    (1S)-4-carbamimidamido-1-carboxybutan-1-aminium
  • InChi: 
    InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
  • InChiKey: 
    ODKSFYDXXFIFQN-BYPYZUCNSA-O
  • SMARTS: 
    [#7]-[#6](=[#7])-[#7]-[#6]-[#6]-[#6]-[#6@H](-[#7+])-[#6](-[#8])=[#8]

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

PubChem Logo 88031296 PDB Logo GND

RNA-SM complexes

PDB code Deposition date Reference publication
1nbk Dec. 3, 2002 Matsugami Akimasa, Kobayashi Shin-ichiro, Ouhashi Kiyoshi, Uesugi Seiichi, Yamamoto Rika, Taira Kazunari, Nishikawa Satoshi, Kumar Penmetcha K.R, Katahira Masato. 2003. Structural Basis of the Highly Efficient Trapping of the HIV Tat Protein by an RNA Aptamer Structure
1nbk Dec. 3, 2002 Matsugami Akimasa, Kobayashi Shin-ichiro, Ouhashi Kiyoshi, Uesugi Seiichi, Yamamoto Rika, Taira Kazunari, Nishikawa Satoshi, Kumar Penmetcha K.R, Katahira Masato. 2003. Structural Basis of the Highly Efficient Trapping of the HIV Tat Protein by an RNA Aptamer Structure

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 175.12 g/mol
HBA 2
HBD 5
HBA + HBD
AlogP -2.06
TPSA 126.84
RB 5

Radar chart