A1AL2
Summary
| Name: | (2R)-2-{[(2Z)-2-(hydroxyimino)ethyl]sulfanyl}butanedioic acid |
| Formula: | C6 H9 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 207.204 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-{[(2Z)-2-(hydroxyimino)ethyl]sulfanyl}butanedioic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[(2~{Z})-2-hydroxyiminoethyl]sulfanylbutanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)CC(SC/C=N\O)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C6H9NO5S/c8-5(9)3-4(6(10)11)13-2-1-7-12/h1,4,12H,2-3H2,(H,8,9)(H,10,11)/b7-1-/t4-/m1/s1 |
| InChIKey | InChI | 1.06 | QOSDLCYIAHKDCK-AMNQULHDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O\N=C/CS[C@H](CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | ON=CCS[CH](CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(/C=N\O)S[C@H](CC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C=NO)SC(CC(=O)O)C(=O)O |
