Structure of PDB 1vcu Chain B Binding Site BS01 |
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| Ligand ID | DAN |
| InChI | InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1 |
| InChIKey | JINJZWSZQKHCIP-UFGQHTETSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1 | | OpenEye OEToolkits 1.5.0 | CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O | | OpenEye OEToolkits 1.5.0 | CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O | | CACTVS 3.341 | CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O | | CACTVS 3.341 | CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O |
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| Formula | C11 H17 N O8 |
| Name | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
Neu5Ac2en |
| ChEMBL | CHEMBL96712 |
| DrugBank | DB03991 |
| ZINC | ZINC000004096465
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| PDB chain | 1vcu Chain B Residue 381
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| Catalytic site (original residue number in PDB) |
D46 E218 |
| Catalytic site (residue number reindexed from 1) |
D46 E218 |
| Enzyme Commision number |
3.2.1.18: exo-alpha-sialidase. |
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