2CZ
Summary
| Name: | N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide |
| Formula: | C8 H16 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 204.224 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide |
| OpenEye OEToolkits | 1.7.6 | N-[(3S,4R,5R,6S)-4,5,6-tris(oxidanyl)azepan-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CNCC(O)C(O)C1O)C |
| InChI | InChI | 1.03 | InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | RGHXJBVAPJFIEQ-RULNZFCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC1CNCC(C(C1O)O)O |
