Structure of PDB 4bwl Chain A Binding Site BS01 |
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| Ligand ID | SI3 |
| InChI | InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1 |
| InChIKey | KBGAYAKRZNYFFG-BOHATCBPSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=C(O)C(=O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO | | OpenEye OEToolkits 1.7.6 | CC(=O)N[C@H]([C@H](CC(=O)C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O | | CACTVS 3.370 | CC(=O)N[CH]([CH](O)CC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)CO | | OpenEye OEToolkits 1.7.6 | CC(=O)NC(C(CC(=O)C(=O)O)O)C(C(C(CO)O)O)O | | CACTVS 3.370 | CC(=O)N[C@H]([C@@H](O)CC(=O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO |
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| Formula | C11 H19 N O9 |
| Name | 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid;
N-acetylneuraminic acid, ketone form |
| ChEMBL | CHEMBL2105945 |
| DrugBank | DB11797 |
| ZINC | ZINC000004214715
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| PDB chain | 4bwl Chain A Residue 1165
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