HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound ADP

Identifiers

  • Canonical SMILES: 
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  • IUPAC name: 
    adenosine 5'-(trihydrogen diphosphate)
  • InChi: 
    InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
  • InChiKey: 
    XTWYTFMLZFPYCI-KQYNXXCUSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

6022 CHEMBL14830 DB16833

RNA-SM complexes

PDB code Deposition date Reference publication
6tf1 Nov. 12, 2019 Huang Lin, Wang Jia, Lilley David M.J.. . Structure and ligand binding of the ADP-binding domain of the NAD+ riboswitch RNA
7d7x 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

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 427.03 g/mol
HBA 12
HBD 6
HBA + HBD
AlogP -1.75
TPSA 232.60
RB 6

Radar chart