HARIBOSS

Harnessing RIBOnucleic acid – Small molecules Structures


Compound BTN

Identifiers

  • Canonical SMILES:
    OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
  • IUPAC name:
    5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
  • InChi:
    InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
  • InChiKey:
    YBJHBAHKTGYVGT-ZKWXMUAHSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links


171548

CHEMBL857

DB00121

RNA-SM complexes

PDB code Deposition date Reference publication
1f27 May 23, 2000 Nix Jay, Sussman Django, Wilson Charles. . The 1.3 å crystal structure of a biotin-binding pseudoknot and the basis for RNA molecular recognition 1 1Edited by I. Tinoco Journal of Molecular Biology

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 244.09 g/mol
HBA 3
HBD 3
HBA + HBD
AlogP 0.80
TPSA 78.43
RB 5

Radar chart