Structure of PDB 4c7k Chain A Binding Site BS02 |
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| Ligand ID | DZL |
| InChI | InChI=1S/C20H28N2O3S/c1-2-15-21-17(14-4-3-5-25-14)18(26-15)19(23)22-16-12-6-11-7-13(16)10-20(24,8-11)9-12/h11-14,16,24H,2-10H2,1H3,(H,22,23)/t11-,12-,13+,14-,16-,20-/m1/s1 |
| InChIKey | VIJAQTISDPENBI-XMNAQTDRSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.9.2 | CCc1nc(c(s1)C(=O)NC2[C@@H]3CC4C[C@H]2CC(C3)(C4)O)[C@H]5CCCO5 | | ACDLabs 12.01 | O=C(c1sc(nc1C2OCCC2)CC)NC5C4CC3CC5CC(O)(C3)C4 | | CACTVS 3.385 | CCc1sc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(n1)[C@H]5CCCO5 | | OpenEye OEToolkits 1.9.2 | CCc1nc(c(s1)C(=O)NC2C3CC4CC2CC(C4)(C3)O)C5CCCO5 | | CACTVS 3.385 | CCc1sc(C(=O)NC2[CH]3CC4C[CH]2CC(O)(C4)C3)c(n1)[CH]5CCCO5 |
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| Formula | C20 H28 N2 O3 S |
| Name | 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide |
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| PDB chain | 4c7k Chain A Residue 1285
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| Catalytic site (original residue number in PDB) |
S170 Y183 K187 |
| Catalytic site (residue number reindexed from 1) |
S145 Y158 K162 |
| Enzyme Commision number |
1.1.1.146: 11beta-hydroxysteroid dehydrogenase.
1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)). |
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