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| Ligand ID | HCY |
| InChI | InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 |
| InChIKey | JYGXADMDTFJGBT-VWUMJDOOSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O | | CACTVS 3.341 | C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23 | | CACTVS 3.341 | C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23 | | OpenEye OEToolkits 1.5.0 | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O | | ACDLabs 10.04 | O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C |
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| Formula | C21 H30 O5 |
| Name | (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione;
CORTISOL |
| ChEMBL | CHEMBL389621 |
| DrugBank | DB00741 |
| ZINC | ZINC000013540519
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| PDB chain | 4p6x Chain A Residue 900
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