SWC
Summary
| Name: | N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide |
| Formula: | C20 H33 F N3 O10 P S |
| Formal charge: | 0 |
| Formula weight: | 557.527 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide |
| OpenEye OEToolkits | 2.0.7 | [(3~{R})-4-[[3-[[3-[2-[4-[fluoranyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OS(F)(O)c1ccc(CCNC(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C20H33FN3O10PS/c1-20(2,13-34-35(29,30)31)18(27)19(28)24-12-9-17(26)23-11-8-16(25)22-10-7-14-3-5-15(6-4-14)36(21,32)33/h3-6,18,27,32-33H,7-13H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H2,29,30,31)/t18-/m0/s1 |
| InChIKey | InChI | 1.06 | AWRGUSCDENOWAW-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)[S](O)(O)F |
| SMILES | CACTVS | 3.385 | CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)[S](O)(O)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)S(O)(O)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)S(O)(O)F)O |
