Structure of PDB 5pgx Chain D Binding Site BS02 |
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Ligand ID | 8KD |
InChI | InChI=1S/C22H29NO3/c24-19-12-23(13-19)20(25)11-22(10-14-4-2-1-3-5-14)17-6-15-7-18(22)9-16(8-17)21(15)26/h1-5,15-19,21,24,26H,6-13H2/t15-,16+,17-,18+,21-,22-/m0/s1 |
InChIKey | TUDXSLUOQMCPRD-YORQRNKESA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | c1ccc(cc1)CC2(C3CC4CC2CC(C3)C4O)CC(=O)N5CC(C5)O | ACDLabs 12.01 | c1ccccc1CC3(CC(=O)N2CC(O)C2)C5CC4C(C(CC3C4)C5)O | CACTVS 3.385 | O[CH]1CN(C1)C(=O)C[C]2(Cc3ccccc3)C4CC5CC2CC(C4)[CH]5O | CACTVS 3.385 | O[C@H]1CN(C1)C(=O)C[C@@]2(Cc3ccccc3)C4CC5CC2CC(C4)[C@@H]5O |
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Formula | C22 H29 N O3 |
Name | 2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE |
ChEMBL | |
DrugBank | |
ZINC |
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PDB chain | 5pgx Chain D Residue 302
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Catalytic site (original residue number in PDB) |
S170 Y183 K187 |
Catalytic site (residue number reindexed from 1) |
S155 Y168 K172 |
Enzyme Commision number |
1.1.1.146: 11beta-hydroxysteroid dehydrogenase. 1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)). |
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