Structure of PDB 2znp Chain B Binding Site BS02 |
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| Ligand ID | K55 |
| InChI | InChI=1S/C24H27F4NO4/c1-3-5-10-33-21-9-6-15(11-16(4-2)23(31)32)12-17(21)14-29-22(30)19-8-7-18(13-20(19)25)24(26,27)28/h6-9,12-13,16H,3-5,10-11,14H2,1-2H3,(H,29,30)(H,31,32)/t16-/m0/s1 |
| InChIKey | AJSFKATVCYWKJN-INIZCTEOSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F | | ACDLabs 10.04 | FC(F)(F)c1ccc(c(F)c1)C(=O)NCc2cc(ccc2OCCCC)CC(C(=O)O)CC | | OpenEye OEToolkits 1.5.0 | CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)CC(CC)C(=O)O | | CACTVS 3.341 | CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2F)C(F)(F)F | | OpenEye OEToolkits 1.5.0 | CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)C[C@H](CC)C(=O)O |
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| Formula | C24 H27 F4 N O4 |
| Name | (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid;
(S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]benzyl} butyric acid |
| ChEMBL | CHEMBL375471 |
| DrugBank | |
| ZINC | ZINC000028652287
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| PDB chain | 2znp Chain B Residue 923
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