HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound BFT

Identifiers

  • Canonical SMILES:
    C[C@@H]([C@@H](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O
  • IUPAC name:
    2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-1,2,4-trideoxy-3-S-(phenylcarbonyl)-5-O-phosphono-3-thio-D-erythro-pentitol
  • InChi:
    InChI=1S/C19H25N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12-13,17H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/t13-,17+/m0/s1
  • InChiKey:
    ZVFWYYRSRJTRQB-SUMWQHHRSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


49866698

RNA-SM complexes

PDB code Deposition date Reference publication
2hoo July 14, 2006 Edwards Thomas E., Ferré-D'Amaré Adrian R.. . Crystal Structures of the Thi-Box Riboswitch Bound to Thiamine Pyrophosphate Analogs Reveal Adaptive RNA-Small Molecule Recognition Structure

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 468.12 g/mol
HBA 8
HBD 3
HBA + HBD
AlogP 2.16
TPSA 155.94
RB 11

Radar chart