Structure of PDB 4do4 Chain B Binding Site BS01 |
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| Ligand ID | DJN |
| InChI | InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1 |
| InChIKey | GBRAQQUMMCVTAV-OSMVPFSASA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CC(=O)N[C@H]1CN[C@@H]([C@@H]([C@@H]1O)O)CO | | CACTVS 3.370 | CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O | | OpenEye OEToolkits 1.7.6 | CC(=O)NC1CNC(C(C1O)O)CO | | CACTVS 3.370 | CC(=O)N[C@H]1CN[C@H](CO)[C@H](O)[C@@H]1O | | ACDLabs 12.01 | O=C(NC1C(O)C(O)C(NC1)CO)C |
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| Formula | C8 H16 N2 O4 |
| Name | N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;
2-acetamido-1,2-dideoxy-D-galacto-nojirimycin;
DGJNAc |
| ChEMBL | |
| DrugBank | |
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| PDB chain | 4do4 Chain B Residue 510
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| Catalytic site (original residue number in PDB) |
D156 D217 |
| Catalytic site (residue number reindexed from 1) |
D139 D200 |
| Enzyme Commision number |
3.2.1.49: alpha-N-acetylgalactosaminidase. |
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