8MP
Summary
| Name: | N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide |
| Formula: | C10 H20 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 232.277 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(3~{S},4~{R},5~{R},6~{S})-4,5,6-tris(oxidanyl)azepan-3-yl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(NC1CNCC(C(C1O)O)O)=O)CC |
| InChI | InChI | 1.03 | InChI=1S/C10H20N2O4/c1-2-3-8(14)12-6-4-11-5-7(13)10(16)9(6)15/h6-7,9-11,13,15-16H,2-5H2,1H3,(H,12,14)/t6-,7-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | SWEITPYHDWSHKI-AKEJEFCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CCCC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCC(=O)NC1CNCC(C(C1O)O)O |
