Compound IEL
Identifiers
- Canonical SMILES:
CC(=N)NCCCC[C@H](N)C(O)=O
- IUPAC name:
N~6~-[(1Z)-ethanimidoyl]-L-lysine
- InChi:
InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1
- InChiKey:
ONYFNWIHJBLQKE-ZETCQYMHSA-N
- SMARTS:
[#6]-[#6](=[#7])-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6](-[#8])=[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
2733506
CHEMBL7889
IEL
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3dir | June 20, 2008 | Serganov Alexander, Huang Lili, Patel Dinshaw J.. 2008. Structural insights into amino acid binding and gene control by a lysine riboswitch Nature |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 187.13 g/mol | |||
| HBA | 3 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | 0.16 | |||
| TPSA | 99.20 | |||
| RB | 6 |