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| Ligand ID | 9SM |
| InChI | InChI=1S/C11H17F2NO7/c1-4(16)14-7-6(2-5(17)3-15)21-11(13,10(19)20)9(12)8(7)18/h5-9,15,17-18H,2-3H2,1H3,(H,14,16)(H,19,20)/t5-,6-,7-,8+,9+,11+/m0/s1 |
| InChIKey | NDXUMNONGSWWQV-QYKRXNJRSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(O[C@H]1C[C@H](O)CO)C(O)=O | | ACDLabs 12.01 | OC(C1(OC(CC(CO)O)C(C(C1F)O)NC(=O)C)F)=O | | OpenEye OEToolkits 2.0.6 | CC(=O)N[C@H]1[C@@H](O[C@]([C@@H]([C@@H]1O)F)(C(=O)O)F)C[C@@H](CO)O | | CACTVS 3.385 | CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1C[CH](O)CO)C(O)=O | | OpenEye OEToolkits 2.0.6 | CC(=O)NC1C(OC(C(C1O)F)(C(=O)O)F)CC(CO)O |
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| Formula | C11 H17 F2 N O7 |
| Name | (2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid;
(2~{R},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-c arboxylic acid |
| ChEMBL | CHEMBL4127125 |
| DrugBank | |
| ZINC |
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| PDB chain | 5w2u Chain A Residue 501
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