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| Ligand ID | 1XI |
| InChI | InChI=1S/C16H21N3O3S/c1-10(20)18-12-8-19-13(15(22)14(12)21)9-23-16(19)17-7-11-5-3-2-4-6-11/h2-6,12-15,21-22H,7-9H2,1H3,(H,18,20)/b17-16-/t12-,13+,14+,15+/m0/s1 |
| InChIKey | DWUFYAAHHCWFAW-OZFNUUMKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(=O)N[C@H]1CN2[C@H](CSC2=NCc3ccccc3)[C@@H](O)[C@@H]1O | | CACTVS 3.385 | CC(=O)N[CH]1CN2[CH](CSC2=NCc3ccccc3)[CH](O)[CH]1O | | OpenEye OEToolkits 2.0.7 | CC(=O)NC1CN2C(CSC2=NCc3ccccc3)C(C1O)O | | OpenEye OEToolkits 2.0.7 | CC(=O)N[C@H]1CN\2[C@H](CS/C2=N\Cc3ccccc3)[C@H]([C@@H]1O)O |
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| Formula | C16 H21 N3 O3 S |
| Name | ~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7ou8 Chain BBB Residue 801
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[Download structure with residue number starting from 1]
[View ligand structure]
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