FL2
FLURBIPROFEN METHYL ESTER
| Created: | 2001-01-02 |
| Last modified: | 2011-06-04 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 34 |
| Chiral Atom Count | 1 |
| Bond Count | 35 |
| Aromatic Bond Count | 13 |
Chemical Component Summary | |
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| Name | FLURBIPROFEN METHYL ESTER |
| Systematic Name (OpenEye OEToolkits) | methyl (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoate |
| Formula | C16 H15 F O2 |
| Molecular Weight | 258.288 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Fc2cc(ccc2c1ccccc1)C(C(=O)OC)C |
| SMILES | CACTVS | 3.341 | COC(=O)[CH](C)c1ccc(c(F)c1)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(c1ccc(c(c1)F)c2ccccc2)C(=O)OC |
| Canonical SMILES | CACTVS | 3.341 | COC(=O)[C@@H](C)c1ccc(c(F)c1)c2ccccc2 |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | CPJBKHZROFMSQM-NSHDSACASA-N |
Drug Info: DrugBank
| DrugBank ID | DB03753 |
|---|---|
| Name | Flurbiprofen Methyl Ester |
| Groups | experimental |
| Synonyms | Flurbiprofen Methyl Ester |
Drug Targets
| Name | Target Sequence | Pharmacological Action | Actions |
|---|---|---|---|
| Prostaglandin G/H synthase 1 | MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFG... | 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 | 446134 |
| CCDC/CSD | LOTQIW |
