1YX
Summary
| Name: | N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide |
| Formula: | C19 H27 F N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 426.505 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide |
| OpenEye OEToolkits | 1.7.6 | N-[(3S)-1-[2-fluoranyl-4-[(5S)-5-[(propan-2-ylsulfonylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pyrrolidin-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3CCN(c2c(F)cc(C1=NOC(C1)CNS(=O)(=O)C(C)C)cc2)C3)C |
| InChI | InChI | 1.03 | InChI=1S/C19H27FN4O4S/c1-12(2)29(26,27)21-10-16-9-18(23-28-16)14-4-5-19(17(20)8-14)24-7-6-15(11-24)22-13(3)25/h4-5,8,12,15-16,21H,6-7,9-11H2,1-3H3,(H,22,25)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | XCANXEILGPMNGT-HOTGVXAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[S](=O)(=O)NC[C@@H]1CC(=NO1)c2ccc(N3CC[C@@H](C3)NC(C)=O)c(F)c2 |
| SMILES | CACTVS | 3.385 | CC(C)[S](=O)(=O)NC[CH]1CC(=NO1)c2ccc(N3CC[CH](C3)NC(C)=O)c(F)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)S(=O)(=O)NC[C@@H]1CC(=NO1)c2ccc(c(c2)F)N3CC[C@@H](C3)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)S(=O)(=O)NCC1CC(=NO1)c2ccc(c(c2)F)N3CCC(C3)NC(=O)C |
