| PDB CCD ID: | 79W |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C11 H10 O4 S |
| InChI: | InChI=1S/C11H10O4S/c12-6-8-2-1-3-9(4-8)11-5-10(13)7-16(11,14)15/h1-4,6,11H,5,7H2/t11-/m0/s1 |
| InChIKey: | YIJQNPNARRVHGF-NSHDSACASA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.370 | O=Cc1cccc(c1)[C@@H]2CC(=O)C[S]2(=O)=O | | ACDLabs 12.01 | O=S2(=O)CC(=O)CC2c1cc(C=O)ccc1 | | CACTVS 3.370 | O=Cc1cccc(c1)[CH]2CC(=O)C[S]2(=O)=O | | OpenEye OEToolkits 1.7.0 | c1cc(cc(c1)[C@@H]2CC(=O)CS2(=O)=O)C=O | | OpenEye OEToolkits 1.7.0 | c1cc(cc(c1)C2CC(=O)CS2(=O)=O)C=O |
|
| Name: | 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE |
| ZINC: | ZINC000098208567 |
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