W2X
Summary
| Name: | N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYSINE |
| Formula: | C15 H24 N2 O8 S |
| Formal charge: | 0 |
| Formula weight: | 392.425 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~6~-[(1R)-1-({[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylprop-2-en-1-yl]-6-oxo-L-lysine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-6-[[(2R)-1-[(2R,3R)-1,4-dihydroxy-3-methyl-1-oxo-butan-2-yl]oxy-1-oxo-3-sulfanyl-but-3-en-2-yl]amino]-6-oxo-hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC(C(=O)O)C(C)CO)C(NC(=O)CCCC(C(=O)O)N)C(\S)=C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](CO)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C(S)=C)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](CO)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C(S)=C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](CO)[C@H](C(=O)O)OC(=O)[C@H](C(=C)S)NC(=O)CCC[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(CO)C(C(=O)O)OC(=O)C(C(=C)S)NC(=O)CCCC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H24N2O8S/c1-7(6-18)12(14(22)23)25-15(24)11(8(2)26)17-10(19)5-3-4-9(16)13(20)21/h7,9,11-12,18,26H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)/t7-,9+,11+,12-/m1/s1 |
| InChIKey | InChI | 1.03 | FZALWIBTYQBPKC-NYBSVBNRSA-N |
