CR8
Summary
| Name: | 2-[1-AMINO-2-(1H-IMIDAZOL-5-YL)ETHYL]-1-(CARBOXYMETHYL)-4-[(4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]-1H-IMIDAZOL-5-OLATE |
| Synonyms: | CHROMOPHORE (HIS-TYR-GLY) |
| Formula: | C17 H16 N5 O4 |
| Formal charge: | -1 |
| Formula weight: | 354.34 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1-(carboxymethyl)-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1H-imidazol-5-olate |
| OpenEye OEToolkits | 1.5.0 | 2-[(1S)-1-amino-2-(3H-imidazol-4-yl)ethyl]-3-(carboxymethyl)-5-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]imidazol-4-olate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C=C/C(C=C1)=C\c2nc(n(c2[O-])CC(=O)O)C(N)Cc3cncn3 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](Cc1[nH]cnc1)c2nc(C=C3C=CC(=O)C=C3)c([O-])n2CC(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](Cc1[nH]cnc1)c2nc(C=C3C=CC(=O)C=C3)c([O-])n2CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c([nH]cn1)C[C@@H](c2nc(c(n2CC(=O)O)[O-])C=C3C=CC(=O)C=C3)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c([nH]cn1)CC(c2nc(c(n2CC(=O)O)[O-])C=C3C=CC(=O)C=C3)N |
| InChI | InChI | 1.03 | InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,26H,6,8,18H2,(H,19,20)(H,24,25)/p-1/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | XQYFXZGKDDMSCJ-ZDUSSCGKSA-M |
