PCO
Summary
| Name: | 2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHYL-BUTYRAMIDE |
| Synonyms: | PANTOTHENOYLAMINOETHENETHIOL |
| Formula: | C11 H20 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 276.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-3-{[(Z)-2-sulfanylethenyl]amino}propyl)butanamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-[[(Z)-2-sulfanylethenyl]amino]propyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N\C=C/S)CCNC(=O)C(O)C(C)(C)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N\C=C/S |
| SMILES | CACTVS | 3.341 | CC(C)(CO)[CH](O)C(=O)NCCC(=O)NC=CS |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(CO)[C@H](C(=O)NCCC(=O)N\C=C/S)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(CO)C(C(=O)NCCC(=O)NC=CS)O |
| InChI | InChI | 1.03 | InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | GVPONLWGQFZYSV-UDIARPCQSA-N |
