Structure of PDB 2qje Chain A Binding Site BS01 |
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| Ligand ID | TVY |
| InChI | InChI=1S/C14H21NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,6-7,15H2/t9-,10-,11-,12+,13+,14+/m1/s1 |
| InChIKey | TUDGLRPNTITXOM-TVQXOTEMSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NC[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)c2ccccc2 | | CACTVS 3.385 | NC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c2ccccc2 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)[C@@H](CN)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | | ACDLabs 12.01 | c1cccc(c1)C(OC2C(O)C(C(C(O2)CO)O)O)CN | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)C(CN)OC2C(C(C(C(O2)CO)O)O)O |
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| Formula | C14 H21 N O6 |
| Name | (1S)-2-amino-1-phenylethyl alpha-D-mannopyranoside |
| ChEMBL | |
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| PDB chain | 2qje Chain D Residue 1
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