| PDB CCD ID: | KY3 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C13 H18 O4 S |
| InChI: | InChI=1S/C13H18O4S/c1-16-10-7-11(17-2)9(13(14)15)6-8(10)12-4-3-5-18-12/h3-5,8-11H,6-7H2,1-2H3,(H,14,15)/t8-,9+,10+,11+/m1/s1 |
| InChIKey: | RFIIEINMNPNZEZ-RCWTZXSCSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CO[CH]1C[CH](OC)[CH](C[CH]1C(O)=O)c2sccc2 | | OpenEye OEToolkits 2.0.7 | CO[C@H]1C[C@@H]([C@H](C[C@H]1c2cccs2)C(=O)O)OC | | CACTVS 3.385 | CO[C@H]1C[C@H](OC)[C@@H](C[C@@H]1C(O)=O)c2sccc2 | | OpenEye OEToolkits 2.0.7 | COC1CC(C(CC1c2cccs2)C(=O)O)OC |
|
| Name: | (1S,2S,4S,5R)-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid |
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