Q2K
Summary
| Name: | 2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid |
| Synonyms: | CHROMOPHORE (MET-TYR-GLY) |
| Formula: | C9 H11 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 257.266 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C9H11N3O4S/c1-17-3-2-5(10)7-11-8(15)9(16)12(7)4-6(13)14/h10H,2-4H2,1H3,(H,13,14)/b10-5- |
| InChIKey | InChI | 1.06 | ALPGQXTYHUGCAA-YHYXMXQVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCCC(=N)C1=NC(=O)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | CSCCC(=N)C1=NC(=O)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C(/CCSC)\C1=NC(=O)C(=O)N1CC(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CSCCC(=N)C1=NC(=O)C(=O)N1CC(=O)O |
