CRU
Summary
| Name: | 4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID |
| Synonyms: | CHROMOPHORE (GLU-TYR-GLY) |
| Formula: | C16 H15 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 345.307 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4Z)-4-[(4E)-1-(carboxymethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-4-iminobutanoic acid |
| OpenEye OEToolkits | 1.7.2 | 4-azanylidene-4-[(4E)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-2-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(\N=C(C(=[N@H])CCC(=O)O)N1CC(=O)O)=C/c2ccc(O)cc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)CCC(=N)C1=N\C(=C\c2ccc(O)cc2)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.370 | OC(=O)CCC(=N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(/CCC(=O)O)\C1=N/C(=C/c2ccc(cc2)O)/C(=O)N1CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1C=C2C(=O)N(C(=N2)C(=N)CCC(=O)O)CC(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,17,20H,5-6,8H2,(H,21,22)(H,23,24)/b12-7+,17-11- |
| InChIKey | InChI | 1.03 | HQWMTGYOYORUQE-ZLCHUIHLSA-N |
