QCA
Summary
| Name: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
| Synonyms: | PEPTIDE DERIVED CHROMOPHORE |
| Formula: | C15 H16 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 364.31 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-nitrophenyl)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-[(3-nitro-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(N(=O)=O)c(cc2)O |
| InChI | InChI | 1.03 | InChI=1S/C15H16N4O7/c1-7(20)13(16)14-17-9(15(24)18(14)6-12(22)23)4-8-2-3-11(21)10(5-8)19(25)26/h2-5,7,13,20-21H,6,16H2,1H3,(H,22,23)/b9-4-/t7-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | LHLFOMIKJUVYFB-ADWIAXRPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)c(c2)[N](=O)=O)C(=O)N1CC(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(c2)[N](=O)=O)C(=O)N1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)N(=O)=O)O)/C(=O)N1CC(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C1=NC(=Cc2ccc(c(c2)N(=O)=O)O)C(=O)N1CC(=O)O)N)O |
