JBY
Summary
| Name: | (2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid |
| Synonyms: | Gly-Ala-Try Chromophore |
| Formula: | C14 H15 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 289.287 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[(4~{Z})-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(=NC(\C(=O)N1C(C(=O)O)C)=C/c2ccc(O)cc2)CN |
| InChI | InChI | 1.03 | InChI=1S/C14H15N3O4/c1-8(14(20)21)17-12(7-15)16-11(13(17)19)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,20,21)/b11-6-/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | KZUMQCZIDYKIEK-OITNDJBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C(=NC(=C\c2ccc(O)cc2)/C1=O)CN)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](N1C(=NC(=Cc2ccc(O)cc2)C1=O)CN)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](C(=O)O)N1C(=N/C(=C\c2ccc(cc2)O)/C1=O)CN |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(=O)O)N1C(=NC(=Cc2ccc(cc2)O)C1=O)CN |
