PRD_000366
Summary
| Name: | N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide |
| Synonyms: | TFLA |
| Formula: | C18 H21 F6 N3 O3 |
| Formal charge: | 0 |
| Fomular weight: | 441.368 |
| Component type: | peptide-like |
| Polymer sequences: | TFA, LEU, ALA, ANI |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000232 |
| Program | Version | Name |
| ACDLabs | 10.04 | N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-4-methyl-N-[(2S)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-yl]-2-(2,2,2-trifluoroethanoylamino)pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)C(F)(F)F)C(=O)N[CH](C)C(=O)Nc1ccc(cc1)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NC(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | COFHEZKAONGFAP-GWCFXTLKSA-N |
