HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound ATP

Identifiers

  • Canonical SMILES:
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  • IUPAC name:
    adenosine 5'-(tetrahydrogen triphosphate)
  • InChi:
    InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
  • InChiKey:
    ZKHQWZAMYRWXGA-KQYNXXCUSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


5957

CHEMBL14249

DB00171

RNA-SM complexes

PDB code Deposition date Reference publication
6tf2 Nov. 12, 2019 Huang Lin, Wang Jia, Lilley David M.J.. . Structure and ligand binding of the ADP-binding domain of the NAD<sup>+</sup> riboswitch RNA
7d7y Oct. 6, 2020 Chen Hao, Egger Michaela, Xu Xiaochen, Flemmich Laurin, Krasheninina Olga, Sun Aiai, Micura Ronald, Ren Aiming. . Structural distinctions between NAD+ riboswitch domains 1 and 2 determine differential folding and ligand binding Nucleic Acids Research
7n1p May 28, 2021 Rundlet Emily J., Holm Mikael, Schacherl Magdalena, Natchiar S. Kundhavai, Altman Roger B., Spahn Christian M. T., Myasnikov Alexander G., Blanchard Scott C.. . Structural basis of early translocation events on the ribosome Nature
7n2c May 28, 2021 Rundlet Emily J., Holm Mikael, Schacherl Magdalena, Natchiar S. Kundhavai, Altman Roger B., Spahn Christian M. T., Myasnikov Alexander G., Blanchard Scott C.. . Structural basis of early translocation events on the ribosome Nature
7n2u May 29, 2021 Rundlet Emily J., Holm Mikael, Schacherl Magdalena, Natchiar S. Kundhavai, Altman Roger B., Spahn Christian M. T., Myasnikov Alexander G., Blanchard Scott C.. . Structural basis of early translocation events on the ribosome Nature
7n2v May 29, 2021 Rundlet Emily J., Holm Mikael, Schacherl Magdalena, Natchiar S. Kundhavai, Altman Roger B., Spahn Christian M. T., Myasnikov Alexander G., Blanchard Scott C.. . Structural basis of early translocation events on the ribosome Nature
7n30 May 30, 2021 Rundlet Emily J., Holm Mikael, Schacherl Magdalena, Natchiar S. Kundhavai, Altman Roger B., Spahn Christian M. T., Myasnikov Alexander G., Blanchard Scott C.. . Structural basis of early translocation events on the ribosome Nature
7n31 May 31, 2021 Rundlet Emily J., Holm Mikael, Schacherl Magdalena, Natchiar S. Kundhavai, Altman Roger B., Spahn Christian M. T., Myasnikov Alexander G., Blanchard Scott C.. . Structural basis of early translocation events on the ribosome Nature

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 507.00 g/mol
HBA 14
HBD 7
HBA + HBD
AlogP -1.63
TPSA 279.13
RB 8

Radar chart