HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound 8AN

Identifiers

  • Canonical SMILES:
    N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23
  • IUPAC name:
    3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)
  • InChi:
    InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1
  • InChiKey:
    WIVGZDLLXCRANL-QYYRPYCUSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


46173764

RNA-SM complexes

PDB code Deposition date Reference publication
5aa0 July 23, 2015 Kumar Veerendra, Chen Yun, Ero Rya, Ahmed Tofayel, Tan Jackie, Li Zhe, Wong Andrew See Weng, Bhushan Shashi, Gao Yong-Gui. . Structure of BipA in GTP form bound to the ratcheted ribosome Proceedings of the National Academy of Sciences

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 346.08 g/mol
HBA 10
HBD 5
HBA + HBD
AlogP -1.90
TPSA 191.86
RB 4

Radar chart