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3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANINE
| Created: | 1999-08-26 |
| Last modified: | 2024-09-27 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 25 |
| Chiral Atom Count | 1 |
| Bond Count | 25 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | 3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANINE |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-amino-3-(4-hydroxy-3-imino-6-oxo-1-cyclohexa-1,4-dienyl)propanoic acid |
| Formula | C9 H10 N2 O4 |
| Molecular Weight | 210.187 |
| Type | L-PEPTIDE LINKING |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C=C(O)C(=[N@H])C=C1CC(C(=O)O)N |
| SMILES | CACTVS | 3.341 | N[CH](CC1=CC(=N)C(=CC1=O)O)C(O)=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=C(C(=O)C=C(C1=N)O)CC(C(=O)O)N |
| Canonical SMILES | CACTVS | 3.341 | N[C@@H](CC1=CC(=N)C(=CC1=O)O)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C1=C(C(=O)C=C(C1=N)O)C[C@@H](C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/b10-5-/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | FKLZKBKFGLLJJV-HPWAZMHGSA-N |
Drug Info: DrugBank
| DrugBank ID | DB03631 |
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| Name | 3-(4-hydroxy-3-imino-6-oxo-cyclohexa-1,4-dienyl)-alanine |
| Groups | experimental |
| Synonyms | 3-(4-hydroxy-3-imino-6-oxo-cyclohexa-1,4-dienyl)-alanine |
Drug Targets
| Name | Target Sequence | Pharmacological Action | Actions |
|---|---|---|---|
| Primary amine oxidase | MGSPSLYSARKTTLALAVALSFAWQAPVFAHGGEAHMVPMDKTLKEFGAD... | 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
