M3V
Summary
| Name: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-cyanophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Formula: | C16 H16 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 328.323 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-cyanophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(4~{Z})-2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-[(4-cyanophenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(C2=NC(=[C@H]c1ccc(cc1)C#N)C(N2CC(O)=O)=O)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C16H16N4O4/c1-9(21)14(18)15-19-12(16(24)20(15)8-13(22)23)6-10-2-4-11(7-17)5-3-10/h2-6,9,14,21H,8,18H2,1H3,(H,22,23)/b12-6-/t9-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | IPIWCCQKJIIXPN-XPXYSCHSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(cc2)C#N)/C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)C#N)/C(=O)N1CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1=NC(=Cc2ccc(cc2)C#N)C(=O)N1CC(=O)O)N)O |
