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Harnessing RIBOnucleic acid - Small molecules Structures

Compound OXV

Identifiers

  • Canonical SMILES: 
    CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[n](C)c3ccccc23)sc4ccccc14
    SMILES not interpretable. The PDB SMILES could not be interpreted by RDKit; chemical descriptors were computed from the InChI instead.
  • InChi: 
    InChI=1S/C33H44N4O5S/c1-3-4-13-31(38)34-15-18-40-20-22-42-23-21-41-19-16-35-32(39)25-37-29-11-7-8-12-30(29)43-33(37)24-26-14-17-36(2)28-10-6-5-9-27(26)28/h5-12,14,17H,3-4,13,15-16,18-25H2,1-2H3,(H,34,38)(H,35,39)
  • InChiKey: 
    HYWIHCYNOZASJE-UHFFFAOYSA-N
  • SMARTS: 
    [#6]-[#6]-[#6]-[#6]-[#6](=[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]=[#6](-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:[#6+]:1-[#6]-[#6-]1-[#6]=[#6]-[#7](-[#6])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1)-[#8])-[#8]

Chemistry rules InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.

Lipinski's RO5 Veber Pfizer's 3/75

External links

PDB Logo OXV

RNA-SM complexes

PDB code Deposition date Reference publication
6pq7 July 8, 2019 Trachman Robert J., Stagno Jason R., Conrad Chelsie, Jones Christopher P., Fischer Pontus, Meents Alke, Wang Yun-Xing, Ferré-D'Amaré Adrian R.. 2019. Co-crystal structure of the iMango-III fluorescent RNA aptamer using an X-ray free-electron laser Acta Crystallographica Section F Structural Biology Communications

Physicochemical filters InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 608.30 g/mol
HBA 7
HBD 2
HBA + HBD
AlogP 6.27
TPSA 101.04
RB 19

Radar chart InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.