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
4wtd Oct. 29, 2014 Appleby Todd C., Perry Jason K., Murakami Eisuke, Barauskas Ona, Feng Joy, Cho Aesop, Fox David, Wetmore Diana R., McGrath Mary E., Ray Adrian S., Sofia Michael J., Swaminathan S., Edwards Thomas E.. . Structural basis for RNA replication by the hepatitis C virus polymerase Science
4wtj Oct. 30, 2014 Appleby Todd C., Perry Jason K., Murakami Eisuke, Barauskas Ona, Feng Joy, Cho Aesop, Fox David, Wetmore Diana R., McGrath Mary E., Ray Adrian S., Sofia Michael J., Swaminathan S., Edwards Thomas E.. . Structural basis for RNA replication by the hepatitis C virus polymerase Science
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 427.20 g/mol
HBA not available
HBD not available
HBA + HBD
AlogP not available
TPSA not available
RB not available

Radar chart