TAA
Summary
| Name: | [4-(2,2,2-TRIFLUORO-ACETYLAMINO)-BENZYL]-PHOSPHONIC ACID MONO-[2-(2,2-DICHLORO-1-HYDROXY-ETHYLAMINO)-3-HYDROXY-1-(4-NITRO-PHENYL)-PROPYL] ESTER |
| Formula: | C20 H21 Cl2 F3 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 590.271 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2R)-2-{[(1S)-2,2-dichloro-1-hydroxyethyl]amino}-3-hydroxy-1-(4-nitrophenyl)propyl hydrogen (S)-{4-[(trifluoroacetyl)amino]benzyl}phosphonate |
| OpenEye OEToolkits | 1.5.0 | [(1R,2R)-2-[(2,2-dichloro-1-hydroxy-ethyl)amino]-3-hydroxy-1-(4-nitrophenyl)propoxy]-[[4-(2,2,2-trifluoroethanoylamino)phenyl]methyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | FC(F)(F)C(=O)Nc1ccc(cc1)CP(=O)(OC(c2ccc(cc2)[N+]([O-])=O)C(NC(O)C(Cl)Cl)CO)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H](N[C@@H](O)C(Cl)Cl)[C@H](O[P@](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | OC[CH](N[CH](O)C(Cl)Cl)[CH](O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C[P@](=O)(O)O[C@H](c2ccc(cc2)[N+](=O)[O-])[C@@H](CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CP(=O)(O)OC(c2ccc(cc2)[N+](=O)[O-])C(CO)NC(C(Cl)Cl)O)NC(=O)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C20H21Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-18,27,29-30H,9-10H2,(H,26,31)(H,34,35)/t15-,16-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | PXDSVFRUDNCBRZ-NUJGCVRESA-N |
