C0A
Summary
| Name: | 3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide |
| Formula: | C12 H16 Br F2 N2 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 465.205 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide |
| OpenEye OEToolkits | 1.9.2 | [[2-bromanyl-4-[(2S)-3-(methylamino)-2-(methylsulfonylamino)-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(C(=O)NC)NS(=O)(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C12H16BrF2N2O6PS/c1-16-11(18)10(17-25(2,22)23)6-7-3-4-8(9(13)5-7)12(14,15)24(19,20)21/h3-5,10,17H,6H2,1-2H3,(H,16,18)(H2,19,20,21)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | GNQQLTLSVIWPPQ-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CNC(=O)[C@H](Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CNC(=O)C(Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C |
