data_5C8 # _chem_comp.id 5C8 _chem_comp.name "4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-04 _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 352.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5C8 _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 5DKE _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 5C8 C01 C1 C 0 1 N N N 17.883 8.569 7.484 -0.930 2.727 0.423 C01 5C8 1 5C8 C02 C2 C 0 1 N N N 19.135 9.329 7.778 -0.381 1.328 0.310 C02 5C8 2 5C8 C03 C3 C 0 1 N N N 19.682 10.204 6.863 -1.222 0.284 0.104 C03 5C8 3 5C8 C04 C4 C 0 1 Y N N 18.950 10.625 5.632 -2.678 0.518 -0.010 C04 5C8 4 5C8 C05 C5 C 0 1 Y N N 17.786 11.380 5.722 -3.338 0.257 -1.212 C05 5C8 5 5C8 C06 C6 C 0 1 Y N N 17.117 11.765 4.572 -4.694 0.477 -1.314 C06 5C8 6 5C8 C07 C7 C 0 1 Y N N 17.617 11.419 3.327 -5.406 0.957 -0.222 C07 5C8 7 5C8 O08 O1 O 0 1 N N N 16.949 11.813 2.188 -6.743 1.172 -0.326 O08 5C8 8 5C8 C09 C8 C 0 1 Y N N 18.785 10.676 3.233 -4.754 1.217 0.976 C09 5C8 9 5C8 C10 C9 C 0 1 Y N N 19.451 10.282 4.382 -3.398 0.995 1.087 C10 5C8 10 5C8 C11 C10 C 0 1 Y N N 21.075 10.719 7.017 -0.683 -1.089 -0.008 C11 5C8 11 5C8 C12 C11 C 0 1 Y N N 22.143 9.838 6.958 0.155 -1.428 -1.072 C12 5C8 12 5C8 C13 C12 C 0 1 Y N N 23.441 10.299 7.093 0.655 -2.708 -1.173 C13 5C8 13 5C8 C14 C13 C 0 1 Y N N 23.675 11.652 7.282 0.327 -3.661 -0.217 C14 5C8 14 5C8 O15 O2 O 0 1 N N N 24.968 12.103 7.415 0.821 -4.922 -0.320 O15 5C8 15 5C8 C16 C14 C 0 1 Y N N 22.609 12.541 7.334 -0.506 -3.328 0.844 C16 5C8 16 5C8 C17 C15 C 0 1 Y N N 21.310 12.074 7.200 -1.006 -2.048 0.954 C17 5C8 17 5C8 C18 C16 C 0 1 Y N N 19.823 9.052 9.073 1.066 1.095 0.422 C18 5C8 18 5C8 C19 C17 C 0 1 Y N N 19.969 10.067 10.025 1.572 0.342 1.501 C19 5C8 19 5C8 C20 C18 C 0 1 Y N N 20.613 9.813 11.231 2.903 0.115 1.625 C20 5C8 20 5C8 C21 C19 C 0 1 Y N N 21.119 8.508 11.500 3.799 0.633 0.671 C21 5C8 21 5C8 C22 C20 C 0 1 Y N N 21.777 8.246 12.739 5.181 0.409 0.781 C22 5C8 22 5C8 C23 C21 C 0 1 Y N N 22.271 6.973 13.006 6.025 0.922 -0.157 C23 5C8 23 5C8 C24 C22 C 0 1 Y N N 22.124 5.955 12.058 5.539 1.669 -1.228 C24 5C8 24 5C8 C25 C23 C 0 1 Y N N 21.481 6.211 10.848 4.206 1.907 -1.368 C25 5C8 25 5C8 C26 C24 C 0 1 Y N N 20.974 7.514 10.575 3.304 1.393 -0.419 C26 5C8 26 5C8 C27 C25 C 0 1 Y N N 20.317 7.778 9.336 1.924 1.614 -0.538 C27 5C8 27 5C8 H1 H1 H 0 1 N N N 17.628 7.935 8.346 -0.964 3.185 -0.565 H1 5C8 28 5C8 H2 H2 H 0 1 N N N 17.062 9.275 7.293 -1.936 2.689 0.841 H2 5C8 29 5C8 H3 H3 H 0 1 N N N 18.037 7.937 6.597 -0.288 3.318 1.076 H3 5C8 30 5C8 H4 H4 H 0 1 N N N 17.403 11.667 6.690 -2.785 -0.116 -2.062 H4 5C8 31 5C8 H5 H5 H 0 1 N N N 16.203 12.336 4.646 -5.205 0.276 -2.244 H5 5C8 32 5C8 H6 H6 H 0 1 N N N 16.176 12.309 2.430 -7.284 0.405 -0.092 H6 5C8 33 5C8 H7 H7 H 0 1 N N N 19.175 10.405 2.263 -5.310 1.590 1.823 H7 5C8 34 5C8 H8 H8 H 0 1 N N N 20.362 9.707 4.306 -2.891 1.197 2.020 H8 5C8 35 5C8 H9 H9 H 0 1 N N N 21.961 8.784 6.806 0.410 -0.688 -1.816 H9 5C8 36 5C8 H10 H10 H 0 1 N N N 24.269 9.607 7.051 1.303 -2.971 -1.996 H10 5C8 37 5C8 H11 H11 H 0 1 N N N 24.964 13.045 7.537 1.668 -5.050 0.129 H11 5C8 38 5C8 H12 H12 H 0 1 N N N 22.792 13.596 7.479 -0.759 -4.071 1.585 H12 5C8 39 5C8 H13 H13 H 0 1 N N N 20.481 12.765 7.238 -1.650 -1.789 1.781 H13 5C8 40 5C8 H14 H14 H 0 1 N N N 19.579 11.054 9.822 0.891 -0.058 2.237 H14 5C8 41 5C8 H15 H15 H 0 1 N N N 20.729 10.601 11.960 3.276 -0.464 2.457 H15 5C8 42 5C8 H16 H16 H 0 1 N N N 21.891 9.035 13.468 5.573 -0.167 1.606 H16 5C8 43 5C8 H17 H17 H 0 1 N N N 22.767 6.771 13.944 7.087 0.748 -0.069 H17 5C8 44 5C8 H18 H18 H 0 1 N N N 22.510 4.968 12.264 6.230 2.065 -1.957 H18 5C8 45 5C8 H19 H19 H 0 1 N N N 21.367 5.423 10.119 3.843 2.488 -2.203 H19 5C8 46 5C8 H20 H20 H 0 1 N N N 20.204 6.991 8.605 1.533 2.187 -1.365 H20 5C8 47 # 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 5C8 O08 C07 SING N N 1 5C8 C09 C07 DOUB Y N 2 5C8 C09 C10 SING Y N 3 5C8 C07 C06 SING Y N 4 5C8 C10 C04 DOUB Y N 5 5C8 C06 C05 DOUB Y N 6 5C8 C04 C05 SING Y N 7 5C8 C04 C03 SING N N 8 5C8 C03 C11 SING N N 9 5C8 C03 C02 DOUB N N 10 5C8 C12 C11 DOUB Y N 11 5C8 C12 C13 SING Y N 12 5C8 C11 C17 SING Y N 13 5C8 C13 C14 DOUB Y N 14 5C8 C17 C16 DOUB Y N 15 5C8 C14 C16 SING Y N 16 5C8 C14 O15 SING N N 17 5C8 C01 C02 SING N N 18 5C8 C02 C18 SING N N 19 5C8 C18 C27 DOUB Y N 20 5C8 C18 C19 SING Y N 21 5C8 C27 C26 SING Y N 22 5C8 C19 C20 DOUB Y N 23 5C8 C26 C25 DOUB Y N 24 5C8 C26 C21 SING Y N 25 5C8 C25 C24 SING Y N 26 5C8 C20 C21 SING Y N 27 5C8 C21 C22 DOUB Y N 28 5C8 C24 C23 DOUB Y N 29 5C8 C22 C23 SING Y N 30 5C8 C01 H1 SING N N 31 5C8 C01 H2 SING N N 32 5C8 C01 H3 SING N N 33 5C8 C05 H4 SING N N 34 5C8 C06 H5 SING N N 35 5C8 O08 H6 SING N N 36 5C8 C09 H7 SING N N 37 5C8 C10 H8 SING N N 38 5C8 C12 H9 SING N N 39 5C8 C13 H10 SING N N 40 5C8 O15 H11 SING N N 41 5C8 C16 H12 SING N N 42 5C8 C17 H13 SING N N 43 5C8 C19 H14 SING N N 44 5C8 C20 H15 SING N N 45 5C8 C22 H16 SING N N 46 5C8 C23 H17 SING N N 47 5C8 C24 H18 SING N N 48 5C8 C25 H19 SING N N 49 5C8 C27 H20 SING N N 50 # 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 5C8 SMILES ACDLabs 12.01 "C/C(c1cc2c(cc1)cccc2)=C(/c3ccc(cc3)O)c4ccc(O)cc4" 5C8 InChI InChI 1.03 "InChI=1S/C25H20O2/c1-17(21-7-6-18-4-2-3-5-22(18)16-21)25(19-8-12-23(26)13-9-19)20-10-14-24(27)15-11-20/h2-16,26-27H,1H3" 5C8 InChIKey InChI 1.03 ZLQRWQFKXZMTRR-UHFFFAOYSA-N 5C8 SMILES_CANONICAL CACTVS 3.385 "CC(c1ccc2ccccc2c1)=C(c3ccc(O)cc3)c4ccc(O)cc4" 5C8 SMILES CACTVS 3.385 "CC(c1ccc2ccccc2c1)=C(c3ccc(O)cc3)c4ccc(O)cc4" 5C8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3ccc4ccccc4c3" 5C8 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3ccc4ccccc4c3" # 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 5C8 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol" 5C8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[1-(4-hydroxyphenyl)-2-naphthalen-2-yl-prop-1-enyl]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 5C8 "Create component" 2015-09-04 RCSB 5C8 "Initial release" 2016-05-04 RCSB #