1UC
Summary
| Name: | (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid |
| Formula: | C7 H7 N O5 |
| Formal charge: | 0 |
| Formula weight: | 185.134 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid |
| OpenEye OEToolkits | 1.7.6 | (E)-2-azanyl-3-(3-oxidanylideneprop-1-enyl)but-2-enedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(=C(/C=C\C=O)C(=O)O)/N |
| InChI | InChI | 1.03 | InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+ |
| InChIKey | InChI | 1.03 | KACPVQQHDVBVFC-PMRVSPHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(\C(O)=O)=C(/C=C/C=O)C(O)=O |
| SMILES | CACTVS | 3.385 | NC(C(O)=O)=C(C=CC=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C(=C/C(=C(/C(=O)O)\N)/C(=O)O)C=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(=CC(=C(C(=O)O)N)C(=O)O)C=O |
