XLN
Summary
| Name: | N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide |
| Formula: | C17 H33 N2 O8 P S |
| Formal charge: | 0 |
| Formula weight: | 456.491 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide |
| OpenEye OEToolkits | 2.0.6 | [(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[3-[(~{Z})-pent-1-enyl]sulfonylpropylamino]propyl]amino]butyl] dihydrogen phosphite |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(COP(O)O)(C)C)O)=O)=O)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H33N2O8PS/c1-4-5-6-11-29(25,26)12-7-9-18-14(20)8-10-19-16(22)15(21)17(2,3)13-27-28(23)24/h6,11,15,21,23-24H,4-5,7-10,12-13H2,1-3H3,(H,18,20)(H,19,22)/b11-6-/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | FSMMECVJUFTNBW-FTXNUJCXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC\C=C/[S](=O)(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)O |
| SMILES | CACTVS | 3.385 | CCCC=C[S](=O)(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COP(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC/C=C\S(=O)(=O)CCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCC=CS(=O)(=O)CCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)O)O |
