| PDB CCD ID: | X2G |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C21 H15 F2 N3 O7 S |
| InChI: | InChI=1S/C21H15F2N3O7S/c22-15-10-14(2-1-6-24)11-17(12-15)32-18-4-3-16(33-34(23,29)30)13-19(18)31-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+ |
| InChIKey: | HGGIZBJCOFSILC-OWOJBTEDSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | Fc1cc(Oc2ccc(O[S](F)(=O)=O)cc2OCCN3C=CC(=O)NC3=O)cc(C=CC#N)c1 | | ACDLabs 12.01 | [C@H](=CC#N)c1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(=O)(=O)F)F | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)F)C=CC#N | | CACTVS 3.385 | Fc1cc(Oc2ccc(O[S](F)(=O)=O)cc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N)c1 |
|
| Name: | 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate |
| ChEMBL: | CHEMBL4781540 |
umich.edu