BNE
2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE
Find entries where: BNE
is present as a standalone ligand in 1 entries
Chemical Component Summary | |
|---|---|
| Name | 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE |
| Identifiers | 4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-3-ethyl-1-methyl-2-oxo-azepan-3-yl]phenoxy]benzonitrile |
| Formula | C28 H33 N5 O2 |
| Molecular Weight | 471.594 |
| Type | NON-POLYMER |
| Isomeric SMILES | CC[C@]1(CCCCN(C1=O)C)c2cccc(c2)Oc3cc(ccc3C#N)[C@@](C)(c4cncn4C)N |
| InChI | InChI=1S/C28H33N5O2/c1-5-28(13-6-7-14-32(3)26(28)34)22-9-8-10-23(15-22)35-24-16-21(12-11-20(24)17-29)27(2,30)25-18-31-19-33(25)4/h8-12,15-16,18-19H,5-7,13-14,30H2,1-4H3/t27-,28-/m0/s1 |
| InChIKey | MHNMEERHZSPWFL-NSOVKSMOSA-N |
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 68 |
| Chiral Atom Count | 2 |
| Bond Count | 71 |
| Aromatic Bond Count | 17 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 5287820 |
| ChEMBL | CHEMBL294888 |
