data_Q6J # _chem_comp.id Q6J _chem_comp.name 5alpha-dihydronandrolone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H28 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-25 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 276.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q6J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6UFS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal Q6J C1 C1 C 0 1 N N N 5.705 14.146 12.241 -4.537 -0.234 -0.129 C1 Q6J 1 Q6J C10 C2 C 0 1 N N N 5.810 10.577 13.699 -1.556 2.142 -0.358 C10 Q6J 2 Q6J C11 C3 C 0 1 N N N 5.102 9.252 13.470 -0.164 2.111 0.274 C11 Q6J 3 Q6J C12 C4 C 0 1 N N R 5.062 8.881 11.993 0.530 0.800 -0.104 C12 Q6J 4 Q6J C13 C5 C 0 1 N N R 4.353 9.998 11.181 -0.294 -0.373 0.446 C13 Q6J 5 Q6J C16 C6 C 0 1 N N S 4.324 7.569 11.758 1.909 0.735 0.526 C16 Q6J 6 Q6J C17 C7 C 0 1 N N S 4.331 7.122 10.284 2.569 -0.583 0.038 C17 Q6J 7 Q6J C18 C8 C 0 1 N N N 3.615 8.197 9.457 1.835 -1.731 0.703 C18 Q6J 8 Q6J C19 C9 C 0 1 N N N 4.195 9.605 9.698 0.380 -1.713 0.167 C19 Q6J 9 Q6J C2 C10 C 0 1 N N N 6.006 12.970 13.143 -3.764 1.005 -0.520 C2 Q6J 10 Q6J C24 C11 C 0 1 N N N 4.716 6.301 12.544 2.916 1.783 0.040 C24 Q6J 11 Q6J C25 C12 C 0 1 N N N 4.085 5.150 11.719 4.286 1.126 0.363 C25 Q6J 12 Q6J C26 C13 C 0 1 N N S 3.586 5.783 10.396 4.036 -0.402 0.415 C26 Q6J 13 Q6J C27 C14 C 0 1 N N N 5.737 6.853 9.713 2.436 -0.697 -1.482 C27 Q6J 14 Q6J C3 C15 C 0 1 N N S 5.182 11.705 12.883 -2.388 0.965 0.158 C3 Q6J 15 Q6J C4 C16 C 0 1 N N S 5.088 11.344 11.392 -1.690 -0.352 -0.182 C4 Q6J 16 Q6J C5 C17 C 0 1 N N N 4.430 12.536 10.682 -2.497 -1.529 0.373 C5 Q6J 17 Q6J C6 C18 C 0 1 N N N 5.278 13.809 10.825 -3.865 -1.579 -0.302 C6 Q6J 18 Q6J O1 O1 O 0 1 N N N 5.828 15.280 12.628 -5.657 -0.152 0.314 O1 Q6J 19 Q6J O27 O2 O 0 1 N N N 3.789 4.982 9.259 4.876 -1.074 -0.526 O27 Q6J 20 Q6J H1 H1 H 0 1 N N N 6.865 10.472 13.407 -2.051 3.077 -0.097 H1 Q6J 21 Q6J H2 H2 H 0 1 N N N 5.749 10.833 14.767 -1.462 2.072 -1.441 H2 Q6J 22 Q6J H3 H3 H 0 1 N N N 4.071 9.329 13.846 0.422 2.953 -0.094 H3 Q6J 23 Q6J H4 H4 H 0 1 N N N 5.635 8.463 14.021 -0.254 2.177 1.358 H4 Q6J 24 Q6J H5 H5 H 0 1 N N N 6.093 8.781 11.623 0.613 0.722 -1.188 H5 Q6J 25 Q6J H6 H6 H 0 1 N N N 3.342 10.111 11.599 -0.392 -0.259 1.525 H6 Q6J 26 Q6J H7 H7 H 0 1 N N N 3.271 7.764 12.008 1.831 0.758 1.613 H7 Q6J 27 Q6J H8 H8 H 0 1 N N N 2.550 8.202 9.730 2.314 -2.675 0.444 H8 Q6J 28 Q6J H9 H9 H 0 1 N N N 3.719 7.950 8.390 1.834 -1.599 1.785 H9 Q6J 29 Q6J H10 H10 H 0 1 N N N 5.187 9.651 9.225 -0.189 -2.505 0.654 H10 Q6J 30 Q6J H11 H11 H 0 1 N N N 3.526 10.336 9.220 0.393 -1.894 -0.907 H11 Q6J 31 Q6J H12 H12 H 0 1 N N N 7.068 12.713 13.019 -3.637 1.030 -1.602 H12 Q6J 32 Q6J H13 H13 H 0 1 N N N 5.823 13.285 14.181 -4.307 1.892 -0.195 H13 Q6J 33 Q6J H14 H14 H 0 1 N N N 4.302 6.327 13.563 2.812 1.950 -1.032 H14 Q6J 34 Q6J H15 H15 H 0 1 N N N 5.810 6.193 12.596 2.795 2.717 0.588 H15 Q6J 35 Q6J H16 H16 H 0 1 N N N 3.243 4.705 12.269 5.007 1.360 -0.419 H16 Q6J 36 Q6J H17 H17 H 0 1 N N N 4.837 4.375 11.510 4.652 1.479 1.327 H17 Q6J 37 Q6J H18 H18 H 0 1 N N N 2.514 6.000 10.510 4.216 -0.781 1.421 H18 Q6J 38 Q6J H19 H19 H 0 1 N N N 6.237 6.081 10.316 2.987 -1.570 -1.831 H19 Q6J 39 Q6J H20 H20 H 0 1 N N N 5.650 6.506 8.673 1.384 -0.800 -1.748 H20 Q6J 40 Q6J H21 H21 H 0 1 N N N 6.328 7.780 9.742 2.843 0.200 -1.950 H21 Q6J 41 Q6J H22 H22 H 0 1 N N N 4.162 11.876 13.259 -2.511 1.050 1.238 H22 Q6J 42 Q6J H23 H23 H 0 1 N N N 6.111 11.236 11.002 -1.603 -0.449 -1.265 H23 Q6J 43 Q6J H24 H24 H 0 1 N N N 3.439 12.714 11.125 -1.964 -2.461 0.183 H24 Q6J 44 Q6J H25 H25 H 0 1 N N N 4.317 12.299 9.614 -2.627 -1.399 1.448 H25 Q6J 45 Q6J H26 H26 H 0 1 N N N 6.186 13.683 10.217 -4.474 -2.357 0.158 H26 Q6J 46 Q6J H27 H27 H 0 1 N N N 4.691 14.654 10.437 -3.743 -1.787 -1.365 H27 Q6J 47 Q6J H28 H28 H 0 1 N N N 3.317 4.164 9.359 5.821 -0.993 -0.337 H28 Q6J 48 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal Q6J O27 C26 SING N N 1 Q6J C18 C19 SING N N 2 Q6J C18 C17 SING N N 3 Q6J C19 C13 SING N N 4 Q6J C27 C17 SING N N 5 Q6J C17 C26 SING N N 6 Q6J C17 C16 SING N N 7 Q6J C26 C25 SING N N 8 Q6J C5 C6 SING N N 9 Q6J C5 C4 SING N N 10 Q6J C6 C1 SING N N 11 Q6J C13 C4 SING N N 12 Q6J C13 C12 SING N N 13 Q6J C4 C3 SING N N 14 Q6J C25 C24 SING N N 15 Q6J C16 C12 SING N N 16 Q6J C16 C24 SING N N 17 Q6J C12 C11 SING N N 18 Q6J C1 O1 DOUB N N 19 Q6J C1 C2 SING N N 20 Q6J C3 C2 SING N N 21 Q6J C3 C10 SING N N 22 Q6J C11 C10 SING N N 23 Q6J C10 H1 SING N N 24 Q6J C10 H2 SING N N 25 Q6J C11 H3 SING N N 26 Q6J C11 H4 SING N N 27 Q6J C12 H5 SING N N 28 Q6J C13 H6 SING N N 29 Q6J C16 H7 SING N N 30 Q6J C18 H8 SING N N 31 Q6J C18 H9 SING N N 32 Q6J C19 H10 SING N N 33 Q6J C19 H11 SING N N 34 Q6J C2 H12 SING N N 35 Q6J C2 H13 SING N N 36 Q6J C24 H14 SING N N 37 Q6J C24 H15 SING N N 38 Q6J C25 H16 SING N N 39 Q6J C25 H17 SING N N 40 Q6J C26 H18 SING N N 41 Q6J C27 H19 SING N N 42 Q6J C27 H20 SING N N 43 Q6J C27 H21 SING N N 44 Q6J C3 H22 SING N N 45 Q6J C4 H23 SING N N 46 Q6J C5 H24 SING N N 47 Q6J C5 H25 SING N N 48 Q6J C6 H26 SING N N 49 Q6J C6 H27 SING N N 50 Q6J O27 H28 SING N N 51 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor Q6J SMILES ACDLabs 12.01 "C2(=O)CC1CCC3C(C1CC2)CCC4(C3CCC4O)C" Q6J InChI InChI 1.03 "InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-17,20H,2-10H2,1H3/t11-,13-,14+,15+,16-,17-,18-/m0/s1" Q6J InChIKey InChI 1.03 RHVBIEJVJWNXBU-PNOKGRBDSA-N Q6J SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O" Q6J SMILES CACTVS 3.385 "C[C]12CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CC[CH]2O" Q6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@H]3CCC(=O)C4" Q6J SMILES "OpenEye OEToolkits" 2.0.7 "CC12CCC3C(C1CCC2O)CCC4C3CCC(=O)C4" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier Q6J "SYSTEMATIC NAME" ACDLabs 12.01 "(5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one" Q6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{S},8~{R},9~{R},10~{S},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q6J "Create component" 2019-09-25 RCSB Q6J "Initial release" 2020-05-20 RCSB Q6J "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Q6J _pdbx_chem_comp_synonyms.name "(5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##