QFG
Summary
| Name: | {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Synonyms: | CHROMOPHORE (GLN-PHE-GLY) |
| Formula: | C16 H16 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 328.323 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 1.7.2 | 2-[(4E)-2-(4-azanyl-4-oxidanylidene-butanimidoyl)-5-oxidanylidene-4-(phenylmethylidene)imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(\N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc2 |
| InChI | InChI | 1.03 | InChI=1S/C16H16N4O4/c17-11(6-7-13(18)21)15-19-12(8-10-4-2-1-3-5-10)16(24)20(15)9-14(22)23/h1-5,8,17H,6-7,9H2,(H2,18,21)(H,22,23)/b12-8+,17-11+ |
| InChIKey | InChI | 1.03 | IGVCVMFOYFLVPY-INQCZNILSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)CCC(=N)C1=NC(=C/c2ccccc2)/C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.370 | NC(=O)CCC(=N)C1=NC(=Cc2ccccc2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(\CCC(=O)N)/C1=N/C(=C/c2ccccc2)/C(=O)N1CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C=C2C(=O)N(C(=N2)C(=N)CCC(=O)N)CC(=O)O |
