OIM
Summary
| Name: | [(4Z)-2-{(2R,5R)-2-[(1S,2S)-1-amino-2-methylbutyl]-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: | C21 H26 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 430.454 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(4Z)-2-{(2R,5R)-2-[(1S,2S)-1-amino-2-methylbutyl]-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,2S)-1-azanyl-2-methyl-butyl]-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)C(C)CC |
| InChI | InChI | 1.03 | InChI=1S/C21H26N4O6/c1-4-11(2)18(22)21(30)24-17(12(3)31-21)19-23-15(20(29)25(19)10-16(27)28)9-13-5-7-14(26)8-6-13/h5-9,11-12,18,26,30H,4,10,22H2,1-3H3,(H,27,28)/b15-9-/t11-,12+,18-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | LIQZHRFTMFYAKC-MMOVILGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](N)[C@@]1(O)O[C@H](C)C(=N1)C2=N\C(=C/c3ccc(O)cc3)C(=O)N2CC(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](N)[C]1(O)O[CH](C)C(=N1)C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H]([C@@]1(N=C([C@H](O1)C)C2=N/C(=C\c3ccc(cc3)O)/C(=O)N2CC(=O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C1(N=C(C(O1)C)C2=NC(=Cc3ccc(cc3)O)C(=O)N2CC(=O)O)O)N |
