CAN
CANALINE
| Created: | 1999-07-08 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 19 |
| Chiral Atom Count | 1 |
| Bond Count | 18 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | CANALINE |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-amino-4-aminooxy-butanoic acid |
| Formula | C4 H10 N2 O3 |
| Molecular Weight | 134.134 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CCON |
| SMILES | CACTVS | 3.341 | NOCC[CH](N)C(O)=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(CON)C(C(=O)O)N |
| Canonical SMILES | CACTVS | 3.341 | NOCC[C@H](N)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C(CON)[C@@H](C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 |
| InChIKey | InChI | 1.03 | FQPGMQABJNQLLF-VKHMYHEASA-N |
Drug Info: DrugBank
| DrugBank ID | DB02821 |
|---|---|
| Name | Canaline |
| Groups | experimental |
| Synonyms | Canaline |
| Categories |
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| CAS number | 496-93-5 |
Drug Targets
| Name | Target Sequence | Pharmacological Action | Actions |
|---|---|---|---|
| Ornithine aminotransferase, mitochondrial | MFSKLAHLQRFAVLSRGVHSSVASATSVATKKTVQGPPTSDDIFEREYKY... | unknown | inhibitor |
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 | 441443, 25246035 |
| ChEMBL | CHEMBL1231652 |
| ChEBI | CHEBI:41401, CHEBI:145769 |
