Structure of PDB 2pe5 Chain A Binding Site BS03 |
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| Ligand ID | 145 |
| InChI | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1 |
| InChIKey | KUWPCJHYPSUOFW-YBXAARCKSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | [O-][N+](=O)c2c(OC1OC(C(O)C(O)C1O)CO)cccc2 | | OpenEye OEToolkits 1.5.0 | c1ccc(c(c1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O | | OpenEye OEToolkits 1.5.0 | c1ccc(c(c1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O | | CACTVS 3.341 | OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O | | CACTVS 3.341 | OC[CH]1O[CH](Oc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
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| Formula | C12 H15 N O8 |
| Name | 2-nitrophenyl beta-D-galactopyranoside;
1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE;
2-nitrophenyl beta-D-galactoside;
2-nitrophenyl D-galactoside;
2-nitrophenyl galactoside |
| ChEMBL | CHEMBL1229648 |
| DrugBank | DB01920 |
| ZINC | ZINC000003860652
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| PDB chain | 2pe5 Chain A Residue 901
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