VAZ
Summary
| Name: | N^6^-{(1R)-2-{[(1S,2R)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine |
| Synonyms: | (S)-2-amino-6-((R)-1-((1S,2S)-1-carboxy-2-hydroxy-2-(methylthio)ethoxy)-3-hydrosulfinyl-1-oxopropan-2-ylamino)-6-oxohexanoic acid |
| Formula: | C13 H22 N2 O9 S2 |
| Formal charge: | 0 |
| Formula weight: | 414.452 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~6~-{(1R)-2-{[(1S,2S)-1-carboxy-2-hydroxy-2-(methylsulfanyl)ethyl]oxy}-1-[(oxidosulfanyl)methyl]-2-oxoethyl}-6-oxo-L-lysine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC(C(=O)O)C(O)SC)C(NC(=O)CCCC(C(=O)O)N)CS=O |
| SMILES_CANONICAL | CACTVS | 3.341 | CS[C@H](O)[C@@H](OC(=O)[C@H](C[S@@H]=O)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | CS[CH](O)[CH](OC(=O)[CH](C[SH]=O)NC(=O)CCC[CH](N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CS[C@@H]([C@H](C(=O)O)OC(=O)[C@H](C[S@H]=O)NC(=O)CCC[C@@H](C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CSC(C(C(=O)O)OC(=O)C(CS=O)NC(=O)CCCC(C(=O)O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C13H22N2O9S2/c1-25-13(22)9(11(19)20)24-12(21)7(5-26-23)15-8(16)4-2-3-6(14)10(17)18/h6-7,9,13,22,26H,2-5,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t6-,7-,9-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | CRQOTISMRKWURZ-LOSGYTSQSA-N |
