IM3
(2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID
| Created: | 2006-12-14 |
| Last modified: | 2020-06-05 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 23 |
| Chiral Atom Count | 0 |
| Bond Count | 23 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
|---|---|
| Name | (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID |
| Synonyms | IMINO-DOPA |
| Systematic Name (OpenEye OEToolkits) | 3-(3,4-dihydroxyphenyl)-2-imino-propanoic acid |
| Formula | C9 H9 N O4 |
| Molecular Weight | 195.172 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(=[N@H])Cc1cc(O)c(O)cc1 |
| SMILES | CACTVS | 3.341 | OC(=O)C(=N)Cc1ccc(O)c(O)c1 |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(Cc1ccc(c(c1)O)O)C(=O)O |
| Canonical SMILES | CACTVS | 3.341 | OC(=O)C(=N)Cc1ccc(O)c(O)c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\Cc1ccc(c(c1)O)O)/C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6+ |
| InChIKey | InChI | 1.03 | VFINRVRRNHRWEQ-UXBLZVDNSA-N |
Drug Info: DrugBank
| DrugBank ID | DB07979 |
|---|---|
| Name | (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID |
| Groups | experimental |
| Synonyms | (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID |
Drug Targets
| Name | Target Sequence | Pharmacological Action | Actions |
|---|---|---|---|
| D-amino-acid oxidase | MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAG... | 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
