| PDB CCD ID: | A4K |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C15 H15 F3 O4 |
| InChI: | InChI=1S/C15H15F3O4/c1-9-6-11(19)8-13(2,3)14(9,22)5-4-10(7-12(20)21)15(16,17)18/h6-7,22H,8H2,1-3H3,(H,20,21)/b10-7+/t14-/m1/s1 |
| InChIKey: | CQNKVZZCXKPIPC-DNGMOHDESA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.6 | CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O)(C)C | | OpenEye OEToolkits 2.0.6 | CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)O)/C(F)(F)F)O)(C)C | | CACTVS 3.385 | CC1=CC(=O)CC(C)(C)[C@@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F | | CACTVS 3.385 | CC1=CC(=O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F |
|
| Name: | (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid |
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