XYG
Summary
| Name: | [(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID |
| Synonyms: | CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY) |
| Formula: | C14 H13 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 287.271 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {(4Z)-2-[(1E)-ethanimidoyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[(4Z)-2-ethanimidoyl-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(\N=C(C(=[N@H])C)N1CC(=O)O)=C\c2ccc(O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.341 | CC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\C)/C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(C)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H13N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,15,18H,7H2,1H3,(H,19,20)/b11-6-,15-8+ |
| InChIKey | InChI | 1.03 | FSJJUXNBJXUIPS-HUYCBWRHSA-N |
