5QW
Summary
| Name: | ~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide |
| Formula: | C17 H23 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 349.448 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C17H23N3O3S/c1-12(20-5-7-23-8-6-20)11-18-17(22)13-2-3-15-14(10-13)19-16(21)4-9-24-15/h2-3,10,12H,4-9,11H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | MNYMDWGPOVDYSU-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3 |
| SMILES | CACTVS | 3.385 | C[CH](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3 |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3 |
