QYG
Summary
| Name: | {(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Formula: | C16 H18 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 346.338 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(4~{E})-2-[(1~{S})-1,4-bis(azanyl)-4-oxidanylidene-butyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(O)CN1C(C(CCC(N)=O)N)=NC(\C1=O)=C\c2ccc(O)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C16H18N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,11,21H,5-6,8,17H2,(H2,18,22)(H,23,24)/b12-7+/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | CWJMSFBCFPWHMJ-WBOGTDJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCC(N)=O)C1=NC(=C/c2ccc(O)cc2)/C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCC(N)=O)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1/C=C/2\C(=O)N(C(=N2)[C@H](CCC(=O)N)N)CC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C=C2C(=O)N(C(=N2)C(CCC(=O)N)N)CC(=O)O)O |
