3GE
Summary
| Name: | N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine |
| Formula: | C9 H15 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 265.284 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(~{E})-2-(hydroxymethyl)-3-oxidanylidene-prop-1-enyl]amino]-3-methyl-3-sulfino-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(O)C(C)(C)C(N\C=C(/CO)C=O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1 |
| InChIKey | InChI | 1.06 | RSKLLQJITLFPCX-NFNQMPKISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)([C@@H](N/C=C(CO)/C=O)C(O)=O)[S](O)=O |
| SMILES | CACTVS | 3.385 | CC(C)([CH](NC=C(CO)C=O)C(O)=O)[S](O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)([C@H](C(=O)O)N/C=C(\CO)/C=O)S(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(C(=O)O)NC=C(CO)C=O)S(=O)O |
