Structure of PDB 1e4i Chain A Binding Site BS02 |
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| Ligand ID | NFG |
| InChI | InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1 |
| InChIKey | UFSBFVZQJZMIOU-LZQZFOIKSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c([N+]([O-])=O)c2 | | OpenEye OEToolkits 1.5.0 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F | | CACTVS 3.341 | OC[CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[CH](F)[CH](O)[CH]1O | | CACTVS 3.341 | OC[C@H]1O[C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@@H]1O | | OpenEye OEToolkits 1.5.0 | c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F |
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| Formula | C12 H13 F N2 O9 |
| Name | 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside;
2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucoside;
2,4-dinitrophenyl 2-deoxy-2-fluoro-D-glucoside;
2,4-dinitrophenyl 2-deoxy-2-fluoro-glucoside |
| ChEMBL | CHEMBL1234696 |
| DrugBank | DB02658 |
| ZINC | ZINC000004475142
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| PDB chain | 1e4i Chain A Residue 3000
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