QLI
Summary
| Name: | (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid |
| Synonyms: | 2-amino-2-deoxy-isochorismic acid |
| Formula: | C10 H11 N O5 |
| Formal charge: | 0 |
| Formula weight: | 225.198 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (5S,6S)-6-azanyl-5-(3-hydroxy-3-oxo-prop-1-en-2-yl)oxy-cyclohexa-1,3-diene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C=C(C(=O)O)OC1C=CC=C(C1N)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1 |
| InChIKey | InChI | 1.03 | OKLGKGPAZUNROU-YUMQZZPRSA-N |
