Summary
| Name: | 1-methyl-L-histidine |
| Formula: | C7 H11 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 169.181 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-methyl-L-histidine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)Cc1ncn(c1)C |
| InChI | InChI | 1.02b | InChI=1/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H |
| InChIKey | InChI | 1.02b | BRMWTNUJHUMWMS-LBISWHJPDF |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1cnc(C[C@H](N)C(O)=O)c1 |
| SMILES | CACTVS | 3.341 | Cn1cnc(C[CH](N)C(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1cc(nc1)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cn1cc(nc1)CC(C(=O)O)N |
