Structure of PDB 4nxs Chain B Binding Site BS01 |
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Ligand ID | 2OZ |
InChI | InChI=1S/C13H17FN2O4S/c14-7-1-3-8(4-2-7)15-13(21)16-5-10(18)12(20)11(19)9(16)6-17/h1-4,9-12,17-20H,5-6H2,(H,15,21)/t9-,10+,11+,12-/m1/s1 |
InChIKey | WPBCEOLJVINCLL-NOOOWODRSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.7.6 | c1cc(ccc1NC(=S)N2CC(C(C(C2CO)O)O)O)F | OpenEye OEToolkits 1.7.6 | c1cc(ccc1NC(=S)N2C[C@@H]([C@H]([C@H]([C@H]2CO)O)O)O)F | CACTVS 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)CN1C(=S)Nc2ccc(F)cc2 | CACTVS 3.385 | OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C(=S)Nc2ccc(F)cc2 | ACDLabs 12.01 | S=C(Nc1ccc(F)cc1)N2C(C(O)C(O)C(O)C2)CO |
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Formula | C13 H17 F N2 O4 S |
Name | (2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide |
ChEMBL | |
DrugBank | |
ZINC | ZINC000098208228
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PDB chain | 4nxs Chain B Residue 507
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Catalytic site (original residue number in PDB) |
D170 D231 |
Catalytic site (residue number reindexed from 1) |
D139 D200 |
Enzyme Commision number |
3.2.1.22: alpha-galactosidase. |
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