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
- SMARTS:
[#8]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]-[#6@@H]1-[#16]-[#6]-[#6@@H]2-[#7]-[#6](=[#8])-[#7]-[#6@H]-1-2
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
171548
CHEMBL857
BTN
DB00121
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 1f27 | May 23, 2000 | Nix Jay, Sussman Django, Wilson Charles. 2000. 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 |