PRR
Summary
| Name: | 3-(METHYL-PYRIDINIUM)ALANINE |
| Formula: | C9 H13 N2 O2 |
| Formal charge: | 1 |
| Formula weight: | 181.212 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(1-methylpyridinium-3-yl)-L-alanine |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-azanyl-3-(1-methylpyridin-1-ium-3-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)Cc1ccc[n+](c1)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[n+]1cccc(C[C@H](N)C(O)=O)c1 |
| SMILES | CACTVS | 3.370 | C[n+]1cccc(C[CH](N)C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[n+]1cccc(c1)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | C[n+]1cccc(c1)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | KGWLTLVMGZDZJW-QMMMGPOBSA-O |
