3XR
Summary
| Name: | (2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium |
| Formula: | C8 H15 N2 O5 |
| Formal charge: | 1 |
| Formula weight: | 219.215 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium |
| OpenEye OEToolkits | 1.9.2 | (3S,4S,5R,6S)-6-acetamido-4,5-bis(oxidanyl)piperidin-1-ium-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1[NH2+]CC(C(=O)O)C(O)C1O)C |
| InChI | InChI | 1.03 | InChI=1S/C8H14N2O5/c1-3(11)10-7-6(13)5(12)4(2-9-7)8(14)15/h4-7,9,12-13H,2H2,1H3,(H,10,11)(H,14,15)/p+1/t4-,5-,6-,7+/m0/s1 |
| InChIKey | InChI | 1.03 | DQTKLICLJUKNCG-ZTYPAOSTSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@H]1[NH2+]C[C@@H]([C@H](O)[C@@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[NH2+]C[CH]([CH](O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](C[NH2+]1)C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(=O)NC1C(C(C(C[NH2+]1)C(=O)O)O)O |
