OFM
Summary
| Name: | [(4Z)-2-{(2R,5R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybenzylidene )-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
| Synonyms: | PEPTIDE DERIVED CHROMOPHORE |
| Formula: | C24 H24 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 464.471 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(4Z)-2-{(2R,5R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[(4Z)-2-[(2R,5R)-2-[(1S)-1-azanyl-2-phenyl-ethyl]-5-methyl-2-oxidanyl-5H-1,3-oxazol-4-yl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN2C(=N/C(=C\c1ccc(O)cc1)C2=O)C3=NC(O)(OC3C)C(N)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C24H24N4O6/c1-14-21(27-24(33,34-14)19(25)12-15-5-3-2-4-6-15)22-26-18(23(32)28(22)13-20(30)31)11-16-7-9-17(29)10-8-16/h2-11,14,19,29,33H,12-13,25H2,1H3,(H,30,31)/b18-11-/t14-,19+,24-/m1/s1 |
| InChIKey | InChI | 1.03 | WUYHWZHRZZMOJP-MQDAGFNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1O[C@@](O)(N=C1C2=N\C(=C/c3ccc(O)cc3)C(=O)N2CC(O)=O)[C@@H](N)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | C[CH]1O[C](O)(N=C1C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O)[CH](N)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1C(=N[C@](O1)([C@H](Cc2ccccc2)N)O)C3=N/C(=C\c4ccc(cc4)O)/C(=O)N3CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=NC(O1)(C(Cc2ccccc2)N)O)C3=NC(=Cc4ccc(cc4)O)C(=O)N3CC(=O)O |
