J9Y
Summary
| Name: | (2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate |
| Formula: | C7 H16 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 204.227 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-azanyl-5-[(~{E})-[azanyl(methylamino)methylidene]-oxidanyl-azaniumyl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(CCC/[N+](O)=C(/N)NC)C([O-])=O |
| InChI | InChI | 1.03 | InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H3,9,10,12,13)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | AZWNHVHYFWVYQE-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN\C(N)=[N+](O)/CCC[C@H](N)C([O-])=O |
| SMILES | CACTVS | 3.385 | CNC(N)=[N+](O)CCC[CH](N)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN/C(=[N+](\CCC[C@@H](C(=O)[O-])N)/O)/N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CNC(=[N+](CCCC(C(=O)[O-])N)O)N |
