NQ6
Summary
| Name: | N-(pyridin-2-yl)-L-asparagine |
| Formula: | C9 H11 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 209.202 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(pyridin-2-yl)-L-asparagine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-4-oxidanylidene-4-(pyridin-2-ylamino)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1ccccn1)CC(N)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H11N3O3/c10-6(9(14)15)5-8(13)12-7-3-1-2-4-11-7/h1-4,6H,5,10H2,(H,14,15)(H,11,12,13)/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | HEYRGJOINQMKAJ-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC(=O)Nc1ccccn1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CC(=O)Nc1ccccn1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)NC(=O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccnc(c1)NC(=O)CC(C(=O)O)N |
