Structure of PDB 1qku Chain A Binding Site BS01 |
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Ligand ID | EST |
InChI | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 |
InChIKey | VOXZDWNPVJITMN-ZBRFXRBCSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CC12CCC3c4ccc(cc4CCC3C1CCC2O)O | OpenEye OEToolkits 1.5.0 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O | CACTVS 3.341 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O | CACTVS 3.341 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O | ACDLabs 10.04 | Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C |
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Formula | C18 H24 O2 |
Name | ESTRADIOL |
ChEMBL | CHEMBL135 |
DrugBank | DB00783 |
ZINC | ZINC000013520815
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PDB chain | 1qku Chain A Residue 600
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Enzyme Commision number |
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