ASB
ASPARTIC ACID-4-CARBOXYMETHYL ESTER
| Created: | 1999-07-08 |
| Last modified: | 2024-09-27 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 22 |
| Chiral Atom Count | 1 |
| Bond Count | 21 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
|---|---|
| Name | ASPARTIC ACID-4-CARBOXYMETHYL ESTER |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-amino-4-(carboxymethyloxy)-4-oxo-butanoic acid |
| Formula | C6 H9 N O6 |
| Molecular Weight | 191.139 |
| Type | L-PEPTIDE LINKING |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC(=O)O)CC(C(=O)O)N |
| SMILES | CACTVS | 3.341 | N[CH](CC(=O)OCC(O)=O)C(O)=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(C(=O)O)N)C(=O)OCC(=O)O |
| Canonical SMILES | CACTVS | 3.341 | N[C@@H](CC(=O)OCC(O)=O)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C([C@@H](C(=O)O)N)C(=O)OCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1 |
| InChIKey | InChI | 1.03 | VYJCBTPDYBSANG-VKHMYHEASA-N |
Drug Info: DrugBank
| DrugBank ID | DB03522 |
|---|---|
| Name | Aspartic Acid-4-Carboxymethyl Ester |
| Groups | experimental |
| Synonyms | Aspartic Acid-4-Carboxymethyl Ester |
Drug Targets
| Name | Target Sequence | Pharmacological Action | Actions |
|---|---|---|---|
| (S)-2-haloacid dehalogenase | MIKAVVFDAYGTLFDVQSVADATERAYPGRGEYITQVWRQKQLEYSWLRA... | unknown |
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison
T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS.
Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 17753844 |
