data_BPZ # _chem_comp.id BPZ _chem_comp.name "4,4'-cyclohexane-1,1-diyldiphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4,4-Cyclohexylidenebisphenol, bisphenol Z" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 268.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPZ _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 2ZKC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BPZ O2 O2 O 0 1 N N N -16.014 -2.307 -32.638 5.089 -1.549 0.064 O2 BPZ 1 BPZ C16 C16 C 0 1 Y N N -16.141 -2.556 -31.311 3.872 -0.944 0.055 C16 BPZ 2 BPZ C15 C15 C 0 1 Y N N -15.075 -2.268 -30.466 2.920 -1.284 1.006 C15 BPZ 3 BPZ C14 C14 C 0 1 Y N N -15.204 -2.523 -29.105 1.684 -0.668 0.995 C14 BPZ 4 BPZ C17 C17 C 0 1 Y N N -17.320 -3.088 -30.808 3.581 0.019 -0.900 C17 BPZ 5 BPZ C18 C18 C 0 1 Y N N -17.450 -3.343 -29.438 2.343 0.633 -0.906 C18 BPZ 6 BPZ C7 C7 C 0 1 Y N N -16.384 -3.049 -28.574 1.394 0.287 0.038 C7 BPZ 7 BPZ C5 C5 C 0 1 N N N -16.503 -3.311 -27.081 0.045 0.958 0.028 C5 BPZ 8 BPZ C8 C8 C 0 1 N N N -15.532 -2.447 -26.256 -0.120 1.790 1.302 C8 BPZ 9 BPZ C1 C1 C 0 1 N N N -15.906 -0.966 -26.183 -1.491 2.471 1.292 C1 BPZ 10 BPZ C4 C4 C 0 1 N N N -17.935 -3.019 -26.593 -0.063 1.870 -1.195 C4 BPZ 11 BPZ C3 C3 C 0 1 N N N -18.291 -1.530 -26.618 -1.433 2.551 -1.205 C3 BPZ 12 BPZ C2 C2 C 0 1 N N N -17.337 -0.743 -25.716 -1.598 3.383 0.068 C2 BPZ 13 BPZ C6 C6 C 0 1 Y N N -16.119 -4.728 -26.746 -1.036 -0.090 -0.030 C6 BPZ 14 BPZ C13 C13 C 0 1 Y N N -15.056 -5.340 -27.421 -1.226 -0.823 -1.188 C13 BPZ 15 BPZ C12 C12 C 0 1 Y N N -14.663 -6.636 -27.115 -2.216 -1.784 -1.244 C12 BPZ 16 BPZ C11 C11 C 0 1 Y N N -15.334 -7.343 -26.106 -3.021 -2.015 -0.138 C11 BPZ 17 BPZ O1 O1 O 0 1 N N N -14.936 -8.618 -25.800 -3.995 -2.961 -0.191 O1 BPZ 18 BPZ C10 C10 C 0 1 Y N N -16.392 -6.739 -25.415 -2.829 -1.279 1.022 C10 BPZ 19 BPZ C9 C9 C 0 1 Y N N -16.786 -5.435 -25.736 -1.834 -0.322 1.075 C9 BPZ 20 BPZ HO2 HO2 H 0 1 N N N -15.984 -1.369 -32.783 5.749 -1.096 0.605 HO2 BPZ 21 BPZ H15 H15 H 0 1 N N N -14.160 -1.852 -30.861 3.145 -2.030 1.753 H15 BPZ 22 BPZ H14 H14 H 0 1 N N N -14.376 -2.310 -28.446 0.943 -0.932 1.735 H14 BPZ 23 BPZ H17 H17 H 0 1 N N N -18.140 -3.306 -31.476 4.322 0.289 -1.638 H17 BPZ 24 BPZ H18 H18 H 0 1 N N N -18.365 -3.763 -29.048 2.117 1.383 -1.650 H18 BPZ 25 BPZ H8 H8 H 0 1 N N N -15.519 -2.842 -25.229 -0.044 1.140 2.173 H8 BPZ 26 BPZ H8A H8A H 0 1 N N N -14.555 -2.501 -26.759 0.662 2.548 1.344 H8A BPZ 27 BPZ H1 H1 H 0 1 N N N -15.228 -0.471 -25.472 -2.273 1.712 1.249 H1 BPZ 28 BPZ H1A H1A H 0 1 N N N -15.817 -0.549 -27.197 -1.608 3.063 2.199 H1A BPZ 29 BPZ H4 H4 H 0 1 N N N -18.638 -3.552 -27.250 0.719 2.628 -1.152 H4 BPZ 30 BPZ H4A H4A H 0 1 N N N -18.000 -3.354 -25.547 0.055 1.278 -2.102 H4A BPZ 31 BPZ H3 H3 H 0 1 N N N -18.207 -1.155 -27.649 -1.510 3.201 -2.076 H3 BPZ 32 BPZ H3A H3A H 0 1 N N N -19.320 -1.401 -26.252 -2.215 1.793 -1.247 H3A BPZ 33 BPZ H2 H2 H 0 1 N N N -17.443 -1.089 -24.677 -2.574 3.868 0.062 H2 BPZ 34 BPZ H2A H2A H 0 1 N N N -17.579 0.329 -25.769 -0.816 4.141 0.111 H2A BPZ 35 BPZ H13 H13 H 0 1 N N N -14.533 -4.795 -28.193 -0.599 -0.642 -2.049 H13 BPZ 36 BPZ H12 H12 H 0 1 N N N -13.846 -7.097 -27.650 -2.364 -2.355 -2.149 H12 BPZ 37 BPZ HO1 HO1 H 0 1 N N N -14.844 -9.122 -26.600 -3.705 -3.841 0.084 HO1 BPZ 38 BPZ H10 H10 H 0 1 N N N -16.904 -7.280 -24.633 -3.454 -1.457 1.885 H10 BPZ 39 BPZ H9 H9 H 0 1 N N N -17.605 -4.973 -25.205 -1.681 0.248 1.980 H9 BPZ 40 # # 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 BPZ O2 C16 SING N N 1 BPZ O2 HO2 SING N N 2 BPZ C16 C17 DOUB Y N 3 BPZ C16 C15 SING Y N 4 BPZ C15 C14 DOUB Y N 5 BPZ C15 H15 SING N N 6 BPZ C14 C7 SING Y N 7 BPZ C14 H14 SING N N 8 BPZ C17 C18 SING Y N 9 BPZ C17 H17 SING N N 10 BPZ C18 C7 DOUB Y N 11 BPZ C18 H18 SING N N 12 BPZ C7 C5 SING N N 13 BPZ C5 C6 SING N N 14 BPZ C5 C4 SING N N 15 BPZ C5 C8 SING N N 16 BPZ C8 C1 SING N N 17 BPZ C8 H8 SING N N 18 BPZ C8 H8A SING N N 19 BPZ C1 C2 SING N N 20 BPZ C1 H1 SING N N 21 BPZ C1 H1A SING N N 22 BPZ C3 C4 SING N N 23 BPZ C4 H4 SING N N 24 BPZ C4 H4A SING N N 25 BPZ C3 C2 SING N N 26 BPZ C3 H3 SING N N 27 BPZ C3 H3A SING N N 28 BPZ C2 H2 SING N N 29 BPZ C2 H2A SING N N 30 BPZ C13 C6 DOUB Y N 31 BPZ C6 C9 SING Y N 32 BPZ C13 C12 SING Y N 33 BPZ C13 H13 SING N N 34 BPZ C12 C11 DOUB Y N 35 BPZ C12 H12 SING N N 36 BPZ C11 O1 SING N N 37 BPZ C11 C10 SING Y N 38 BPZ O1 HO1 SING N N 39 BPZ C9 C10 DOUB Y N 40 BPZ C10 H10 SING N N 41 BPZ C9 H9 SING N N 42 # # 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 BPZ SMILES ACDLabs 10.04 "Oc1ccc(cc1)C3(c2ccc(O)cc2)CCCCC3" BPZ SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3" BPZ SMILES CACTVS 3.341 "Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3" BPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C2(CCCCC2)c3ccc(cc3)O)O" BPZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C2(CCCCC2)c3ccc(cc3)O)O" BPZ InChI InChI 1.03 "InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2" BPZ InChIKey InChI 1.03 SDDLEVPIDBLVHC-UHFFFAOYSA-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 BPZ "SYSTEMATIC NAME" ACDLabs 10.04 "4,4'-cyclohexane-1,1-diyldiphenol" BPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[1-(4-hydroxyphenyl)cyclohexyl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BPZ "Create component" 2008-03-18 PDBJ BPZ "Modify aromatic_flag" 2011-06-04 RCSB BPZ "Modify descriptor" 2011-06-04 RCSB BPZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BPZ _pdbx_chem_comp_synonyms.name "4,4-Cyclohexylidenebisphenol, bisphenol Z" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##