DHS
Summary
| Name: | 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE |
| Formula: | C7 H10 N O4 |
| Formal charge: | -1 |
| Formula weight: | 172.159 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S,4R,5R)-3-amino-4,5-dihydroxycyclohex-1-ene-1-carboxylate |
| OpenEye OEToolkits | 1.5.0 | (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]C(=O)C1=CC(N)C(O)C(O)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@H]1C=C(C[C@@H](O)[C@@H]1O)C([O-])=O |
| SMILES | CACTVS | 3.341 | N[CH]1C=C(C[CH](O)[CH]1O)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H]([C@@H](C(C=C1C(=O)[O-])N)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(C=C1C(=O)[O-])N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/p-1/t4-,5+,6+/m0/s1 |
| InChIKey | InChI | 1.03 | WPZSUTUAATWRPU-KVQBGUIXSA-M |
