SR3
Summary
| Name: | (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid |
| Formula: | C10 H16 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 324.308 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.2 | (2S,3R)-4-(2-azanyl-2-oxidanylidene-ethoxy)-3-[bis(oxidanyl)-$l^{4}-sulfanyl]-3-methyl-4-oxidanylidene-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N\C=C\C=O)C(C(=O)OCC(=O)N)(C)S(O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@]([C@@H](N\C=C\C=O)C(O)=O)([SH](O)O)C(=O)OCC(N)=O |
| SMILES | CACTVS | 3.370 | C[C]([CH](NC=CC=O)C(O)=O)([SH](O)O)C(=O)OCC(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C[C@@]([C@H](C(=O)O)N/C=C/C=O)(C(=O)OCC(=O)N)S(O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C(C(=O)O)NC=CC=O)(C(=O)OCC(=O)N)S(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H16N2O8S/c1-10(21(18)19,9(17)20-5-6(11)14)7(8(15)16)12-3-2-4-13/h2-4,7,12,18-19,21H,5H2,1H3,(H2,11,14)(H,15,16)/b3-2+/t7-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | MGCULWRADYDHMU-SSWUGZLXSA-N |
