| PDB CCD ID: | A1ABK |
| Number of entries in BioLiP: | 2 |
| Chemical formula: | C13 H17 N O5 S |
| InChI: | InChI=1S/C13H17NO5S/c1-3-10-13(16)9-6-4-5-7-11(9)20(17,18)14(10)8-12(15)19-2/h4-7,10,13,16H,3,8H2,1-2H3/t10-,13+/m1/s1 |
| InChIKey: | UMEAPODGVBXJKU-MFKMUULPSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCC1C(c2ccccc2S(=O)(=O)N1CC(=O)OC)O | | OpenEye OEToolkits 2.0.7 | CC[C@@H]1[C@H](c2ccccc2S(=O)(=O)N1CC(=O)OC)O | | CACTVS 3.385 | CC[CH]1[CH](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC | | CACTVS 3.385 | CC[C@@H]1[C@@H](O)c2ccccc2[S](=O)(=O)N1CC(=O)OC | | ACDLabs 12.01 | O=C(OC)CN1C(CC)C(O)c2ccccc2S1(=O)=O |
|
| Name: | methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate |
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