Structure of PDB 4ayq Chain A Binding Site BS01 |
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| Ligand ID | MVL |
| InChI | InChI=1S/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2/t4-,5-,6+,7+/m1/s1 |
| InChIKey | RZRDQZQPTISYKY-JWXFUTCRSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | c1cn2c(n1)C(C(C(C2CO)O)O)O | | OpenEye OEToolkits 1.7.6 | c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O | | CACTVS 3.385 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12 | | ACDLabs 12.01 | n1ccn2c1C(O)C(O)C(O)C2CO | | CACTVS 3.385 | OC[CH]1[CH](O)[CH](O)[CH](O)c2nccn12 |
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| Formula | C8 H12 N2 O4 |
| Name | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
Mannoimidazole |
| ChEMBL | CHEMBL1213397 |
| DrugBank | |
| ZINC | ZINC000003821680
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| PDB chain | 4ayq Chain A Residue 503
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