A1L08
3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-[(phenylmethyl)amino]hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide
| Created: | 2024-04-24 |
| Last modified: | 2025-01-22 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 64 |
| Chiral Atom Count | 1 |
| Bond Count | 66 |
| Aromatic Bond Count | 11 |
Chemical Component Summary | |
|---|---|
| Name | 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-[(phenylmethyl)amino]hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-[(phenylmethyl)amino]hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide |
| Formula | C25 H33 N3 O3 |
| Molecular Weight | 423.548 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC(C(=O)NCc1ccccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C |
| Canonical SMILES | CACTVS | 3.385 | CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccccc3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCCC[C@@H](C(=O)NCc1ccccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C |
| InChI | InChI | 1.06 | InChI=1S/C25H33N3O3/c1-5-6-12-18(23(30)26-15-17-10-8-7-9-11-17)28-24(31)22-16(2)21-19(27-22)13-25(3,4)14-20(21)29/h7-11,18,27H,5-6,12-15H2,1-4H3,(H,26,30)(H,28,31)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | FKYWIFNZDJPACP-SFHVURJKSA-N |
