SHT
Summary
| Name: | O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE |
| Formula: | C13 H24 N O10 P S3 |
| Formal charge: | 0 |
| Formula weight: | 481.499 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | O-phosphono-N-{(2E)-7-[(2-sulfoethyl)disulfanyl]hept-2-enoyl}-L-threonine |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-3-phosphonooxy-2-[7-(2-sulfoethyldisulfanyl)hept-2-enoylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)CCSSCCCC\C=C\C(=O)NC(C(=O)O)C(OP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](O[P](O)(O)=O)[CH](NC(=O)C=CCCCCSSCC[S](O)(=O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H](C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H24NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h4,6,10,12H,2-3,5,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/b6-4+/t10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | CVQZOMWKHKTFCZ-UIALCFJWSA-N |
