data_5HZ # _chem_comp.id 5HZ _chem_comp.name "4,4'-[(1s,5s)-bicyclo[3.3.1]non-9-ylidenemethanediyl]diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-28 _chem_comp.pdbx_modified_date 2016-04-29 _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 320.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HZ _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 5DXQ _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 5HZ C01 C1 C 0 1 N N N 18.676 -2.583 8.385 1.235 -2.931 1.242 C01 5HZ 1 5HZ C02 C2 C 0 1 N N N 17.286 -3.221 8.469 -0.053 -3.722 1.423 C02 5HZ 2 5HZ C03 C3 C 0 1 N N N 16.668 -3.514 7.094 -1.308 -2.872 1.292 C03 5HZ 3 5HZ C04 C4 C 0 1 N N N 17.646 -3.830 5.938 -1.314 -2.020 0.025 C04 5HZ 4 5HZ C05 C5 C 0 1 N N N 18.135 -5.294 5.876 -1.356 -2.881 -1.236 C05 5HZ 5 5HZ C06 C6 C 0 1 N N N 19.097 -5.718 6.989 -0.105 -3.729 -1.412 C06 5HZ 6 5HZ C07 C7 C 0 1 N N N 20.046 -4.605 7.464 1.187 -2.936 -1.285 C07 5HZ 7 5HZ C08 C8 C 0 1 N N N 19.579 -3.145 7.266 1.231 -2.077 -0.023 C08 5HZ 8 5HZ C09 C9 C 0 1 N N N 18.872 -2.919 5.933 -0.023 -1.218 -0.001 C09 5HZ 9 5HZ C10 C10 C 0 1 N N N 19.371 -2.177 4.896 0.006 0.117 -0.004 C10 5HZ 10 5HZ C11 C11 C 0 1 Y N N 20.658 -1.722 4.926 1.306 0.829 -0.030 C11 5HZ 11 5HZ C12 C12 C 0 1 Y N N 18.638 -1.782 3.809 -1.261 0.886 0.019 C12 5HZ 12 5HZ C13 C13 C 0 1 Y N N 20.934 -0.409 5.116 1.653 1.610 -1.132 C13 5HZ 13 5HZ C14 C14 C 0 1 Y N N 22.189 0.065 5.150 2.862 2.273 -1.152 C14 5HZ 14 5HZ C15 C15 C 0 1 Y N N 23.254 -0.741 4.994 3.734 2.162 -0.078 C15 5HZ 15 5HZ C16 C16 C 0 1 Y N N 23.000 -2.044 4.804 3.392 1.385 1.021 C16 5HZ 16 5HZ C17 C17 C 0 1 Y N N 21.741 -2.511 4.769 2.182 0.725 1.050 C17 5HZ 17 5HZ C18 C18 C 0 1 Y N N 19.151 -1.874 2.561 -2.146 0.806 -1.056 C18 5HZ 18 5HZ C19 C19 C 0 1 Y N N 18.472 -1.493 1.464 -3.326 1.519 -1.029 C19 5HZ 19 5HZ C20 C20 C 0 1 Y N N 17.228 -0.989 1.550 -3.634 2.315 0.066 C20 5HZ 20 5HZ C21 C21 C 0 1 Y N N 16.700 -0.887 2.780 -2.754 2.397 1.137 C21 5HZ 21 5HZ C22 C22 C 0 1 Y N N 17.391 -1.265 3.869 -1.573 1.686 1.117 C22 5HZ 22 5HZ O01 O1 O 0 1 N N N 16.526 -0.599 0.451 -4.798 3.016 0.089 O01 5HZ 23 5HZ O02 O2 O 0 1 N N N 24.529 -0.268 5.027 4.925 2.816 -0.101 O02 5HZ 24 5HZ H1 H1 H 0 1 N N N 19.184 -2.742 9.347 1.383 -2.283 2.114 H1 5HZ 25 5HZ H2 H2 H 0 1 N N N 18.548 -1.504 8.212 2.081 -3.629 1.203 H2 5HZ 26 5HZ H3 H3 H 0 1 N N N 16.619 -2.535 9.012 -0.086 -4.595 0.792 H3 5HZ 27 5HZ H4 H4 H 0 1 N N N 17.369 -4.168 9.023 -0.041 -4.117 2.463 H4 5HZ 28 5HZ H5 H5 H 0 1 N N N 16.080 -2.632 6.800 -2.187 -3.529 1.289 H5 5HZ 29 5HZ H6 H6 H 0 1 N N N 15.999 -4.379 7.208 -1.390 -2.216 2.168 H6 5HZ 30 5HZ H7 H7 H 0 1 N N N 17.101 -3.638 5.002 -2.174 -1.332 0.039 H7 5HZ 31 5HZ H8 H8 H 0 1 N N N 17.252 -5.948 5.925 -2.232 -3.540 -1.193 H8 5HZ 32 5HZ H9 H9 H 0 1 N N N 18.646 -5.439 4.913 -1.475 -2.231 -2.112 H9 5HZ 33 5HZ H10 H10 H 0 1 N N N 18.501 -6.053 7.850 -0.112 -4.600 -0.777 H10 5HZ 34 5HZ H11 H11 H 0 1 N N N 19.706 -6.555 6.617 -0.134 -4.129 -2.451 H11 5HZ 35 5HZ H12 H12 H 0 1 N N N 20.218 -4.754 8.540 2.035 -3.632 -1.276 H12 5HZ 36 5HZ H13 H13 H 0 1 N N N 20.995 -4.725 6.921 1.300 -2.290 -2.165 H13 5HZ 37 5HZ H14 H14 H 0 1 N N N 20.487 -2.524 7.253 2.121 -1.427 -0.041 H14 5HZ 38 5HZ H17 H17 H 0 1 N N N 20.114 0.282 5.245 0.975 1.697 -1.968 H17 5HZ 39 5HZ H18 H18 H 0 1 N N N 22.348 1.122 5.307 3.131 2.878 -2.006 H18 5HZ 40 5HZ H19 H19 H 0 1 N N N 23.823 -2.731 4.677 4.073 1.300 1.855 H19 5HZ 41 5HZ H20 H20 H 0 1 N N N 21.589 -3.568 4.608 1.916 0.120 1.905 H20 5HZ 42 5HZ H21 H21 H 0 1 N N N 20.148 -2.270 2.440 -1.907 0.188 -1.908 H21 5HZ 43 5HZ H22 H22 H 0 1 N N N 18.936 -1.594 0.494 -4.012 1.458 -1.861 H22 5HZ 44 5HZ H23 H23 H 0 1 N N N 15.701 -0.494 2.897 -2.996 3.017 1.987 H23 5HZ 45 5HZ H24 H24 H 0 1 N N N 16.928 -1.150 4.838 -0.891 1.747 1.953 H24 5HZ 46 5HZ H25 H25 H 0 1 N N N 15.674 -0.273 0.718 -5.539 2.533 0.480 H25 5HZ 47 5HZ H26 H26 H 0 1 N N N 24.515 0.671 5.170 4.892 3.707 0.271 H26 5HZ 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 5HZ O01 C20 SING N N 1 5HZ C19 C20 DOUB Y N 2 5HZ C19 C18 SING Y N 3 5HZ C20 C21 SING Y N 4 5HZ C18 C12 DOUB Y N 5 5HZ C21 C22 DOUB Y N 6 5HZ C12 C22 SING Y N 7 5HZ C12 C10 SING N N 8 5HZ C17 C16 DOUB Y N 9 5HZ C17 C11 SING Y N 10 5HZ C16 C15 SING Y N 11 5HZ C10 C11 SING N N 12 5HZ C10 C09 DOUB N N 13 5HZ C11 C13 DOUB Y N 14 5HZ C15 O02 SING N N 15 5HZ C15 C14 DOUB Y N 16 5HZ C13 C14 SING Y N 17 5HZ C05 C04 SING N N 18 5HZ C05 C06 SING N N 19 5HZ C09 C04 SING N N 20 5HZ C09 C08 SING N N 21 5HZ C04 C03 SING N N 22 5HZ C06 C07 SING N N 23 5HZ C03 C02 SING N N 24 5HZ C08 C07 SING N N 25 5HZ C08 C01 SING N N 26 5HZ C01 C02 SING N N 27 5HZ C01 H1 SING N N 28 5HZ C01 H2 SING N N 29 5HZ C02 H3 SING N N 30 5HZ C02 H4 SING N N 31 5HZ C03 H5 SING N N 32 5HZ C03 H6 SING N N 33 5HZ C04 H7 SING N N 34 5HZ C05 H8 SING N N 35 5HZ C05 H9 SING N N 36 5HZ C06 H10 SING N N 37 5HZ C06 H11 SING N N 38 5HZ C07 H12 SING N N 39 5HZ C07 H13 SING N N 40 5HZ C08 H14 SING N N 41 5HZ C13 H17 SING N N 42 5HZ C14 H18 SING N N 43 5HZ C16 H19 SING N N 44 5HZ C17 H20 SING N N 45 5HZ C18 H21 SING N N 46 5HZ C19 H22 SING N N 47 5HZ C21 H23 SING N N 48 5HZ C22 H24 SING N N 49 5HZ O01 H25 SING N N 50 5HZ O02 H26 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 5HZ SMILES ACDLabs 12.01 "C1CCC\2CCCC1C/2=C(/c3ccc(O)cc3)c4ccc(cc4)O" 5HZ InChI InChI 1.03 "InChI=1S/C22H24O2/c23-19-11-7-17(8-12-19)22(18-9-13-20(24)14-10-18)21-15-3-1-4-16(21)6-2-5-15/h7-16,23-24H,1-6H2/t15-,16+" 5HZ InChIKey InChI 1.03 HKDFNAQPYYZDPP-IYBDPMFKSA-N 5HZ SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4" 5HZ SMILES CACTVS 3.385 "Oc1ccc(cc1)[C](c2ccc(O)cc2)=[C]3C4C[CH2]CC3CCC4" 5HZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=C2C3CCCC2CCC3)c4ccc(cc4)O)O" 5HZ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(=C2C3CCCC2CCC3)c4ccc(cc4)O)O" # 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 5HZ "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[(1s,5s)-bicyclo[3.3.1]non-9-ylidenemethanediyl]diphenol" 5HZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]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 5HZ "Create component" 2015-09-28 RCSB 5HZ "Initial release" 2016-05-04 RCSB #