Structure of PDB 5ggk Chain B Binding Site BS01 |
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| Ligand ID | MBE |
| InChI | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11+,12-/m1/s1 |
| InChIKey | IFBHRQDFSNCLOZ-LDMBFOFVSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.5 | c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | | CACTVS 3.385 | OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O | | OpenEye OEToolkits 2.0.5 | c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O | | CACTVS 3.385 | OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
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| Formula | C12 H15 N O8 |
| Name | 4-nitrophenyl beta-D-mannopyranoside;
4-Nitrophenyl-beta-D-mannopyranoside;
4-nitrophenyl beta-D-mannoside;
4-nitrophenyl D-mannoside;
4-nitrophenyl mannoside |
| ChEMBL | CHEMBL4462691 |
| DrugBank | |
| ZINC | ZINC000005842327
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| PDB chain | 5ggk Chain B Residue 301
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