DPQ
Summary
| Name: | (S)-2-AMINO-3-(4-HYDROXY-3-OXOCYCLOHEXA-1,4-DIENYL)PROPANOIC ACID |
| Formula: | C9 H11 N O4 |
| Formal charge: | 0 |
| Formula weight: | 197.188 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(4-hydroxy-3-oxocyclohexa-1,4-dien-1-yl)-L-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-3-(4-hydroxy-3-oxo-1-cyclohexa-1,4-dienyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C=C(CC(C(=O)O)N)CC=C1O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CC1=CC(=O)C(=CC1)O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CC1=CC(=O)C(=CC1)O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1C=C(C(=O)C=C1C[C@@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C=C(C(=O)C=C1CC(C(=O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2,4,6,11H,1,3,10H2,(H,13,14)/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | WVLZCYURJPAARZ-LURJTMIESA-N |
