PIA
Summary
| Name: | [(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
| 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 | [(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(4Z)-2-[(1S)-1-azanylethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(\N=C(N1CC(=O)O)C(N)C)=C\c2ccc(O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6-/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | UMPNJELZAAOGQG-OITNDJBGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N |
