VUB
Summary
| Name: | 2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid |
| Formula: | C17 H21 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 331.366 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H21N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,10,18,21,24H,7-9H2,1-2H3,(H,22,23)/b18-13- |
| InChIKey | InChI | 1.06 | OCWUNMVDAKROFH-AQTBWJFISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c(O)n1CC(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c(O)n1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/CC(C)C)\c1nc(c(n1CC(=O)O)O)Cc2ccc(cc2)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(=N)c1nc(c(n1CC(=O)O)O)Cc2ccc(cc2)O |
