Structure of PDB 8wii Chain B Binding Site BS01 |
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| Ligand ID | WE3 |
| InChI | InChI=1S/C17H14N2O7/c20-12-3-1-2-11(15(12)21)16(22)18-14-13(26-17(14)23)8-9-4-6-10(7-5-9)19(24)25/h1-7,13-14,20-21H,8H2,(H,18,22)/t13-,14+/m1/s1 |
| InChIKey | AINNQKIVZOTQBB-KGLIPLIRSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Oc1cccc(c1O)C(=O)N[C@H]2[C@@H](Cc3ccc(cc3)[N+]([O-])=O)OC2=O | | OpenEye OEToolkits 2.0.7 | c1cc(c(c(c1)O)O)C(=O)NC2C(OC2=O)Cc3ccc(cc3)[N+](=O)[O-] | | CACTVS 3.385 | Oc1cccc(c1O)C(=O)N[CH]2[CH](Cc3ccc(cc3)[N+]([O-])=O)OC2=O | | OpenEye OEToolkits 2.0.7 | c1cc(c(c(c1)O)O)C(=O)N[C@H]2[C@H](OC2=O)Cc3ccc(cc3)[N+](=O)[O-] |
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| Formula | C17 H14 N2 O7 |
| Name | ~{N}-[(2~{R},3~{S})-2-[(4-nitrophenyl)methyl]-4-oxidanylidene-oxetan-3-yl]-2,3-bis(oxidanyl)benzamide;
Obafluorin |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8wii Chain B Residue 701
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