4UG
Summary
| Name: | (2~{R},3~{S})-3-azanyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butanenitrile |
| Formula: | C9 H15 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 197.234 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (2~{R},3~{S})-3-azanyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C9H15N3O2/c10-5-8(13)7(11)4-6-2-1-3-12-9(6)14/h6-8,13H,1-4,11H2,(H,12,14)/t6-,7-,8-/m0/s1 |
| InChIKey | InChI | 1.03 | POGZGLVXTKFCJL-FXQIFTODSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](C[C@@H]1CCCNC1=O)[C@@H](O)C#N |
| SMILES | CACTVS | 3.385 | N[CH](C[CH]1CCCNC1=O)[CH](O)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C1C[C@H](C(=O)NC1)C[C@@H]([C@H](C#N)O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | C1CC(C(=O)NC1)CC(C(C#N)O)N |
