PRD_000418
Summary
| Name: | 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide |
| Formula: | C18 H23 F6 N4 O3 |
| Formal charge: | 1 |
| Fomular weight: | 457.391 |
| Component type: | peptide-like |
| Polymer sequences: | TFA, LYS, ALA, ANI |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000232 |
| Program | Version | Name |
| ACDLabs | 10.04 | 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide |
| OpenEye OEToolkits | 1.6.1 | [(5S)-6-oxo-6-[[(2S)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-yl]amino]-5-(2,2,2-trifluoroethanoylamino)hexyl]azanium |
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)CCCC[NH3+])C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)F |
| SMILES | CACTVS | 3.352 | C[CH](NC(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)C(=O)Nc1ccc(cc1)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C18H22F6N4O3/c1-10(14(29)27-12-7-5-11(6-8-12)17(19,20)21)26-15(30)13(4-2-3-9-25)28-16(31)18(22,23)24/h5-8,10,13H,2-4,9,25H2,1H3,(H,26,30)(H,27,29)(H,28,31)/p+1/t10-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | HGUBHDYUXLPGND-GWCFXTLKSA-O |
