Compound A1BC9
Identifiers
- Canonical SMILES:
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(=O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1
SMILES not interpretable. The PDB SMILES could not be interpreted by RDKit; chemical descriptors were computed from the InChI instead. - InChi:
InChI=1S/C27H29N4O6S/c1-29(2)17-8-11-20-23(14-17)37-24-15-18(30(3)4)9-12-21(24)25(20)22-13-16(27(33)34)7-10-19(22)26(32)28-38(35,36)31(5)6/h7-15H,1-6H3,(H,28,32)(H,33,34)
- InChiKey:
WYGUIDZIZZOQBY-UHFFFAOYSA-N
- SMARTS:
[#6]-[#7](-[#6])-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6]-2=[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1=[#6](-[#7]=[#16](-[#7](-[#6])-[#6])(=[#8])-[#8])-[#8])-[#6](=[#8])-[#8])-[#7](-[#6])-[#6]
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
A1BC9
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 9dxl | Oct. 11, 2024 | Siwik Shea H, Wierzba Aleksandra J, Lennon Shelby R, Olenginski Lukasz T, Palmer Amy E, Batey Robert T. 2025. Structural basis for ring-opening fluorescence by the RhoBAST RNA aptamer Nucleic Acids Research |
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 | 537.18 g/mol | |||
| HBA | 7 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 2.78 | |||
| TPSA | 125.81 | |||
| RB | 5 |