CRQ
Summary
| Name: | [2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID |
| Synonyms: | CHROMOPHORE (GLN-TYR-GLY) |
| Formula: | C16 H16 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 344.322 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(4Z)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(4Z)-2-(4-azanyl-4-oxidanylidene-butanimidoyl)-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(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C\c2ccc(O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C16H16N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,17,21H,5-6,8H2,(H2,18,22)(H,23,24)/b12-7-,17-11+ |
| InChIKey | InChI | 1.03 | AKDAWRYTXGWULZ-KAOAWJDNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)CCC(=N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.370 | NC(=O)CCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1/C=C\2/C(=O)N(C(=N2)C(=N)CCC(=O)N)CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)N)CC(=O)O)O |
