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| Ligand ID | QJB |
| InChI | InChI=1S/C17H23NO6S/c1-9-14(21)15(22)16-17(23-9)24-11-4-3-10(7-12(11)25-16)8-13(20)18-5-2-6-19/h3-4,7,9,14-17,19,21-22H,2,5-6,8H2,1H3,(H,18,20)/t9-,14+,15+,16-,17-/m0/s1 |
| InChIKey | REDZBLYPLDKUEX-SSFHUKSJSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | C[CH]1O[CH]2Oc3ccc(CC(=O)NCCCO)cc3S[CH]2[CH](O)[CH]1O | | OpenEye OEToolkits 2.0.7 | CC1C(C(C2C(O1)Oc3ccc(cc3S2)CC(=O)NCCCO)O)O | | CACTVS 3.385 | C[C@@H]1O[C@H]2Oc3ccc(CC(=O)NCCCO)cc3S[C@H]2[C@H](O)[C@@H]1O | | OpenEye OEToolkits 2.0.7 | C[C@H]1[C@H]([C@H]([C@H]2[C@@H](O1)Oc3ccc(cc3S2)CC(=O)NCCCO)O)O |
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| Formula | C17 H23 N O6 S |
| Name | 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6zfc Chain E Residue 101
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