Structure of PDB 4css Chain A Binding Site BS01 |
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| Ligand ID | CWX |
| InChI | InChI=1S/C19H23NO8S/c1-20-29(25,26)14-8-4-12(5-9-14)11-2-6-13(7-3-11)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18-,19+/m1/s1 |
| InChIKey | CVQPQNFDTNLHAE-FQBWVUSXSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC3C(C(C(C(O3)CO)O)O)O | | ACDLabs 12.01 | O=S(=O)(NC)c1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)cc3 | | CACTVS 3.385 | CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2 | | OpenEye OEToolkits 1.7.6 | CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | | CACTVS 3.385 | CN[S](=O)(=O)c1ccc(cc1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2 |
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| Formula | C19 H23 N O8 S |
| Name | 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide |
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| DrugBank | |
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| PDB chain | 4css Chain A Residue 1159
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