data_J2Z # _chem_comp.id J2Z _chem_comp.name "(9beta,13alpha,16beta)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 286.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J2Z _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 3HLV _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 J2Z O1 O1 O 0 1 N N N -8.381 -4.973 17.732 -4.492 -1.571 0.034 O1 J2Z 1 J2Z C7 C7 C 0 1 N N N -7.176 -4.976 17.954 -3.712 -0.659 0.171 C7 J2Z 2 J2Z C8 C8 C 0 1 N N R -6.107 -5.364 16.966 -4.043 0.827 0.256 C8 J2Z 3 J2Z O2 O2 O 0 1 N N N -6.384 -6.583 16.273 -4.768 1.235 -0.905 O2 J2Z 4 J2Z C9 C9 C 0 1 N N N -4.868 -5.597 17.823 -2.686 1.580 0.328 C9 J2Z 5 J2Z C10 C10 C 0 1 N N S -5.376 -5.577 19.250 -1.717 0.581 -0.315 C10 J2Z 6 J2Z C5 C5 C 0 1 N N S -6.526 -4.595 19.256 -2.222 -0.758 0.300 C5 J2Z 7 J2Z C6 C6 C 0 1 N N N -6.014 -3.167 19.082 -1.844 -0.811 1.781 C6 J2Z 8 J2Z C12 C12 C 0 1 N N R -4.372 -5.189 20.309 -0.263 0.714 0.093 C12 J2Z 9 J2Z C2 C2 C 0 1 N N S -5.095 -5.425 21.624 0.499 -0.426 -0.595 C2 J2Z 10 J2Z C3 C3 C 0 1 N N N -6.399 -4.624 21.765 -0.027 -1.787 -0.163 C3 J2Z 11 J2Z C4 C4 C 0 1 N N N -7.337 -4.721 20.553 -1.538 -1.898 -0.423 C4 J2Z 12 J2Z C14 C14 C 0 1 N N N -3.123 -6.049 20.203 0.340 2.036 -0.382 C14 J2Z 13 J2Z C15 C15 C 0 1 N N N -2.137 -5.804 21.341 1.737 2.169 0.224 C15 J2Z 14 J2Z C16 C16 C 0 1 Y N N -2.792 -5.357 22.642 2.541 0.911 0.023 C16 J2Z 15 J2Z C21 C21 C 0 1 Y N N -4.171 -5.166 22.752 1.973 -0.290 -0.347 C21 J2Z 16 J2Z C17 C17 C 0 1 Y N N -1.982 -5.108 23.757 3.913 0.986 0.225 C17 J2Z 17 J2Z C18 C18 C 0 1 Y N N -2.550 -4.699 24.962 4.710 -0.134 0.065 C18 J2Z 18 J2Z O3 O3 O 0 1 N N N -1.790 -4.455 26.066 6.052 -0.050 0.264 O3 J2Z 19 J2Z C19 C19 C 0 1 Y N N -3.921 -4.524 25.059 4.134 -1.342 -0.299 C19 J2Z 20 J2Z C20 C20 C 0 1 Y N N -4.728 -4.764 23.958 2.773 -1.414 -0.502 C20 J2Z 21 J2Z H8 H8 H 0 1 N N N -6.012 -4.581 16.199 -4.629 1.029 1.153 H8 J2Z 22 J2Z HO2 HO2 H 0 1 N N N -6.445 -6.411 15.341 -5.626 0.799 -1.007 HO2 J2Z 23 J2Z H19 H19 H 0 1 N N N -4.398 -6.562 17.584 -2.726 2.505 -0.247 H19 J2Z 24 J2Z H29 H29 H 0 1 N N N -4.095 -4.834 17.649 -2.408 1.779 1.363 H29 J2Z 25 J2Z H10 H10 H 0 1 N N N -5.652 -6.606 19.523 -1.823 0.581 -1.400 H10 J2Z 26 J2Z H16 H16 H 0 1 N N N -5.891 -2.698 20.069 -2.287 -1.697 2.237 H16 J2Z 27 J2Z H26 H26 H 0 1 N N N -5.045 -3.186 18.562 -0.759 -0.857 1.878 H26 J2Z 28 J2Z H36 H36 H 0 1 N N N -6.737 -2.588 18.489 -2.216 0.081 2.284 H36 J2Z 29 J2Z H12 H12 H 0 1 N N N -4.032 -4.148 20.208 -0.171 0.623 1.175 H12 J2Z 30 J2Z H2 H2 H 0 1 N N N -5.406 -6.480 21.639 0.343 -0.332 -1.669 H2 J2Z 31 J2Z H13 H13 H 0 1 N N N -6.132 -3.566 21.901 0.494 -2.567 -0.719 H13 J2Z 32 J2Z H23 H23 H 0 1 N N N -6.942 -5.051 22.621 0.155 -1.922 0.903 H23 J2Z 33 J2Z H14 H14 H 0 1 N N N -8.078 -3.910 20.600 -1.916 -2.851 -0.051 H14 J2Z 34 J2Z H24 H24 H 0 1 N N N -7.850 -5.694 20.568 -1.722 -1.820 -1.495 H24 J2Z 35 J2Z H114 H114 H 0 0 N N N -3.427 -7.106 20.229 0.410 2.039 -1.470 H114 J2Z 36 J2Z H214 H214 H 0 0 N N N -2.617 -5.786 19.262 -0.285 2.865 -0.051 H214 J2Z 37 J2Z H115 H115 H 0 0 N N N -1.602 -6.745 21.536 2.254 3.003 -0.250 H115 J2Z 38 J2Z H215 H215 H 0 0 N N N -1.472 -4.989 21.020 1.645 2.367 1.292 H215 J2Z 39 J2Z H17 H17 H 0 1 N N N -0.912 -5.234 23.683 4.362 1.926 0.510 H17 J2Z 40 J2Z HO3 HO3 H 0 1 N N N -0.875 -4.398 25.815 6.327 -0.229 1.174 HO3 J2Z 41 J2Z H19A H19A H 0 0 N N N -4.360 -4.201 25.991 4.748 -2.222 -0.422 H19A J2Z 42 J2Z H20 H20 H 0 1 N N N -5.797 -4.637 24.039 2.324 -2.354 -0.786 H20 J2Z 43 # 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 J2Z O2 C8 SING N N 1 J2Z C8 C9 SING N N 2 J2Z C8 C7 SING N N 3 J2Z O1 C7 DOUB N N 4 J2Z C9 C10 SING N N 5 J2Z C7 C5 SING N N 6 J2Z C6 C5 SING N N 7 J2Z C10 C5 SING N N 8 J2Z C10 C12 SING N N 9 J2Z C5 C4 SING N N 10 J2Z C14 C12 SING N N 11 J2Z C14 C15 SING N N 12 J2Z C12 C2 SING N N 13 J2Z C4 C3 SING N N 14 J2Z C15 C16 SING N N 15 J2Z C2 C3 SING N N 16 J2Z C2 C21 SING N N 17 J2Z C16 C21 DOUB Y N 18 J2Z C16 C17 SING Y N 19 J2Z C21 C20 SING Y N 20 J2Z C17 C18 DOUB Y N 21 J2Z C20 C19 DOUB Y N 22 J2Z C18 C19 SING Y N 23 J2Z C18 O3 SING N N 24 J2Z C8 H8 SING N N 25 J2Z O2 HO2 SING N N 26 J2Z C9 H19 SING N N 27 J2Z C9 H29 SING N N 28 J2Z C10 H10 SING N N 29 J2Z C6 H16 SING N N 30 J2Z C6 H26 SING N N 31 J2Z C6 H36 SING N N 32 J2Z C12 H12 SING N N 33 J2Z C2 H2 SING N N 34 J2Z C3 H13 SING N N 35 J2Z C3 H23 SING N N 36 J2Z C4 H14 SING N N 37 J2Z C4 H24 SING N N 38 J2Z C14 H114 SING N N 39 J2Z C14 H214 SING N N 40 J2Z C15 H115 SING N N 41 J2Z C15 H215 SING N N 42 J2Z C17 H17 SING N N 43 J2Z O3 HO3 SING N N 44 J2Z C19 H19A SING N N 45 J2Z C20 H20 SING N N 46 # 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 J2Z SMILES_CANONICAL CACTVS 3.352 "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O" J2Z SMILES CACTVS 3.352 "C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)C2=O" J2Z SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C2=O)O)O" J2Z SMILES "OpenEye OEToolkits" 1.6.1 "CC12CCC3c4ccc(cc4CCC3C1CC(C2=O)O)O" J2Z InChI InChI 1.03 "InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1" J2Z InChIKey InChI 1.03 WPOCIZJTELRQMF-QFXBJFAPSA-N # 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 J2Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(8R,9S,13S,14S,16R)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 J2Z "Create component" 2009-06-26 RCSB J2Z "Modify aromatic_flag" 2011-06-04 RCSB J2Z "Modify descriptor" 2011-06-04 RCSB #