Structure of PDB 1fd7 Chain F Binding Site BS01 |
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Ligand ID | AI1 |
InChI | InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1 |
InChIKey | FSMWGHKWKYCPKE-QTVCLEQKSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CNC(=O)c2cccc(c2)OC3C(C(C(C(O3)CO)O)O)O | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CNC(=O)c2cccc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O | ACDLabs 10.04 | O=C(NCc1ccccc1)c3cc(OC2OC(C(O)C(O)C2O)CO)ccc3 | CACTVS 3.341 | OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc3ccccc3)[C@H](O)[C@@H](O)[C@H]1O | CACTVS 3.341 | OC[CH]1O[CH](Oc2cccc(c2)C(=O)NCc3ccccc3)[CH](O)[CH](O)[CH]1O |
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Formula | C20 H23 N O7 |
Name | N-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE; N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE; BMSC001; 3-BENZYLAMINOCARBONYLPHENYL-ALPHA-D-GALACTOSIDE; BAPG |
ChEMBL | |
DrugBank | DB03446 |
ZINC | ZINC000006580001
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PDB chain | 1fd7 Chain F Residue 104
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Enzyme Commision number |
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