| PDB CCD ID: | TFI |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C19 H22 F3 N5 O5 S |
| InChI: | InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1 |
| InChIKey: | JWSWTHSJMGVOKE-HNNXBMFYSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 10.04 | FC(F)(F)C(=O)C(NC(=O)CN2C(=O)C(=CN=C2c1ccc(N)cc1)NS(=O)(=O)C)C(C)C | | OpenEye OEToolkits 1.5.0 | CC(C)[C@@H](C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)c2ccc(cc2)N | | CACTVS 3.341 | CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C(=O)C(F)(F)F | | CACTVS 3.341 | CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C(=O)C(F)(F)F | | OpenEye OEToolkits 1.5.0 | CC(C)C(C(=O)C(F)(F)F)NC(=O)CN1C(=NC=C(C1=O)NS(=O)(=O)C)c2ccc(cc2)N |
|
| Name: | 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-DIHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL)ACETAMIDE |
| DrugBank: | DB03202 |
| ZINC: | ZINC000003870765 |
