HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound 2AD

Identifiers

  • Canonical SMILES: 
    N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23
  • IUPAC name: 
    2'-amino-2'-deoxyadenosine
  • InChi: 
    InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
  • InChiKey: 
    CQKMBZHLOYVGHW-QYYRPYCUSA-N
  • SMARTS: 
    [#7]-[#6@@H]1-[#6@H](-[#8])-[#6@@H](-[#6]-[#8])-[#8]-[#6@H]-1-[#7]1:[#6]:[#7]:[#6]2:[#6](-[#7]):[#7]:[#6]:[#7]:[#6]:1:2

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

447594 CHEMBL133809 DB04102

RNA-SM complexes

PDB code Deposition date Reference publication
2bte May 31, 2005 Tukalo Michael, Yaremchuk Anna, Fukunaga Ryuya, Yokoyama Shigeyuki, Cusack Stephen. . The crystal structure of leucyl-tRNA synthetase complexed with tRNALeu in the post-transfer–editing conformation Nature Structural & Molecular Biology
2bte May 31, 2005 Tukalo Michael, Yaremchuk Anna, Fukunaga Ryuya, Yokoyama Shigeyuki, Cusack Stephen. . The crystal structure of leucyl-tRNA synthetase complexed with tRNALeu in the post-transfer–editing conformation Nature Structural & Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 266.11 g/mol
HBA 8
HBD 4
HBA + HBD
AlogP -2.01
TPSA 145.33
RB 2

Radar chart