A1AZ2
Summary
| Name: | 3-methyl-D-histidine |
| Formula: | C7 H11 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 169.181 Da |
| Component type: | D-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-methyl-D-histidine |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-azanyl-3-(3-methylimidazol-4-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(Cc1cncn1C)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1 |
| InChIKey | InChI | 1.06 | JDHILDINMRGULE-ZCFIWIBFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cncc1C[C@@H](N)C(O)=O |
| SMILES | CACTVS | 3.385 | Cn1cncc1C[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cncc1C[C@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cncc1CC(C(=O)O)N |
