BF6
Summary
| Name: | [(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
| Synonyms: | PEPTIDE DERIVED CHROMOPHORE |
| Formula: | C20 H17 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 363.367 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(4~{Z})-2-(aminomethyl)-5-oxidanylidene-4-[[4-(phenylcarbonyl)phenyl]methylidene]imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=C1\N=C(CN)N(CC(O)=O)C1=O)\c3ccc(C(c2ccccc2)=O)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C20H17N3O4/c21-11-17-22-16(20(27)23(17)12-18(24)25)10-13-6-8-15(9-7-13)19(26)14-4-2-1-3-5-14/h1-10H,11-12,21H2,(H,24,25)/b16-10- |
| InChIKey | InChI | 1.03 | HXSAGPWZHSXBJP-YBEGLDIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC1=NC(=C/c2ccc(cc2)C(=O)c3ccccc3)\C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | NCC1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C(=O)c2ccc(cc2)/C=C\3/C(=O)N(C(=N3)CN)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C(=O)c2ccc(cc2)C=C3C(=O)N(C(=N3)CN)CC(=O)O |
