data_5K2 # _chem_comp.id 5K2 _chem_comp.name "4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-06 _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 328.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5K2 _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 5DYB _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 5K2 C01 C1 C 0 1 N N N 19.590 12.571 7.392 -0.651 -2.007 -0.957 C01 5K2 1 5K2 C02 C2 C 0 1 N N N 19.161 11.640 8.549 -1.646 -2.581 0.049 C02 5K2 2 5K2 C03 C3 C 0 1 Y N N 18.478 10.492 8.127 -2.914 -1.771 0.091 C03 5K2 3 5K2 C04 C4 C 0 1 Y N N 18.438 9.369 8.988 -4.049 -2.402 0.591 C04 5K2 4 5K2 C05 C5 C 0 1 Y N N 17.755 8.207 8.594 -5.250 -1.729 0.676 C05 5K2 5 5K2 C06 C6 C 0 1 Y N N 17.105 8.161 7.342 -5.330 -0.412 0.263 C06 5K2 6 5K2 C07 C7 C 0 1 Y N N 17.135 9.274 6.476 -4.207 0.215 -0.236 C07 5K2 7 5K2 C08 C8 C 0 1 Y N N 17.821 10.444 6.863 -2.999 -0.464 -0.330 C08 5K2 8 5K2 C09 C9 C 0 1 N N N 17.833 11.540 5.985 -1.830 0.285 -0.919 C09 5K2 9 5K2 C10 C10 C 0 1 N N N 18.837 12.529 6.184 -0.564 -0.513 -0.715 C10 5K2 10 5K2 C11 C11 C 0 1 N N N 19.461 13.113 5.043 0.580 0.072 -0.338 C11 5K2 11 5K2 C12 C12 C 0 1 Y N N 20.796 13.541 5.136 0.625 1.536 -0.112 C12 5K2 12 5K2 C13 C13 C 0 1 Y N N 21.842 12.576 5.182 0.413 2.414 -1.174 C13 5K2 13 5K2 C14 C14 C 0 1 Y N N 23.179 12.984 5.268 0.454 3.776 -0.959 C14 5K2 14 5K2 C15 C15 C 0 1 Y N N 23.464 14.370 5.296 0.708 4.273 0.312 C15 5K2 15 5K2 O01 O1 O 0 1 N N N 24.767 14.751 5.377 0.749 5.615 0.520 O01 5K2 16 5K2 C16 C16 C 0 1 Y N N 22.456 15.344 5.244 0.920 3.401 1.372 C16 5K2 17 5K2 C17 C17 C 0 1 Y N N 21.109 14.930 5.159 0.874 2.038 1.165 C17 5K2 18 5K2 C18 C18 C 0 1 Y N N 18.755 13.502 3.875 1.802 -0.746 -0.148 C18 5K2 19 5K2 C19 C19 C 0 1 Y N N 19.444 13.531 2.642 1.849 -1.709 0.860 C19 5K2 20 5K2 C20 C20 C 0 1 Y N N 18.788 13.926 1.451 2.985 -2.471 1.031 C20 5K2 21 5K2 C21 C21 C 0 1 Y N N 17.430 14.292 1.520 4.082 -2.281 0.201 C21 5K2 22 5K2 O02 O2 O 0 1 N N N 16.775 14.673 0.393 5.200 -3.034 0.372 O02 5K2 23 5K2 C22 C22 C 0 1 Y N N 16.723 14.270 2.741 4.039 -1.323 -0.803 C22 5K2 24 5K2 C23 C23 C 0 1 Y N N 17.388 13.881 3.917 2.905 -0.557 -0.979 C23 5K2 25 5K2 H1 H1 H 0 1 N N N 20.630 12.318 7.138 0.328 -2.462 -0.809 H1 5K2 26 5K2 H2 H2 H 0 1 N N N 20.063 11.326 9.094 -1.887 -3.606 -0.234 H2 5K2 27 5K2 H3 H3 H 0 1 N N N 18.503 12.207 9.224 -1.191 -2.582 1.039 H3 5K2 28 5K2 H4 H4 H 0 1 N N N 18.933 9.406 9.947 -3.990 -3.430 0.915 H4 5K2 29 5K2 H5 H5 H 0 1 N N N 17.727 7.349 9.249 -6.125 -2.230 1.063 H5 5K2 30 5K2 H6 H6 H 0 1 N N N 16.580 7.265 7.044 -6.266 0.122 0.331 H6 5K2 31 5K2 H7 H7 H 0 1 N N N 16.634 9.230 5.520 -4.269 1.244 -0.558 H7 5K2 32 5K2 H8 H8 H 0 1 N N N 16.857 12.040 6.068 -1.995 0.435 -1.986 H8 5K2 33 5K2 H9 H9 H 0 1 N N N 17.957 11.145 4.966 -1.732 1.252 -0.427 H9 5K2 34 5K2 H11 H11 H 0 1 N N N 21.603 11.523 5.150 0.216 2.029 -2.163 H11 5K2 35 5K2 H12 H12 H 0 1 N N N 23.976 12.256 5.312 0.290 4.457 -1.781 H12 5K2 36 5K2 H13 H13 H 0 1 N N N 25.322 13.980 5.404 -0.106 6.002 0.753 H13 5K2 37 5K2 H14 H14 H 0 1 N N N 22.706 16.394 5.269 1.117 3.790 2.360 H14 5K2 38 5K2 H15 H15 H 0 1 N N N 20.318 15.664 5.112 1.034 1.360 1.991 H15 5K2 39 5K2 H16 H16 H 0 1 N N N 20.486 13.248 2.607 0.996 -1.857 1.506 H16 5K2 40 5K2 H17 H17 H 0 1 N N N 19.318 13.946 0.510 3.022 -3.217 1.811 H17 5K2 41 5K2 H18 H18 H 0 1 N N N 15.874 14.886 0.606 5.204 -3.854 -0.140 H18 5K2 42 5K2 H19 H19 H 0 1 N N N 15.680 14.550 2.772 4.894 -1.177 -1.446 H19 5K2 43 5K2 H20 H20 H 0 1 N N N 16.856 13.871 4.857 2.871 0.184 -1.764 H20 5K2 44 5K2 H21 H21 H 0 1 N N N 19.545 13.603 7.769 -0.998 -2.198 -1.972 H21 5K2 45 # 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 5K2 O02 C21 SING N N 1 5K2 C20 C21 DOUB Y N 2 5K2 C20 C19 SING Y N 3 5K2 C21 C22 SING Y N 4 5K2 C19 C18 DOUB Y N 5 5K2 C22 C23 DOUB Y N 6 5K2 C18 C23 SING Y N 7 5K2 C18 C11 SING N N 8 5K2 C11 C12 SING N N 9 5K2 C11 C10 DOUB N N 10 5K2 C12 C17 DOUB Y N 11 5K2 C12 C13 SING Y N 12 5K2 C17 C16 SING Y N 13 5K2 C13 C14 DOUB Y N 14 5K2 C16 C15 DOUB Y N 15 5K2 C14 C15 SING Y N 16 5K2 C15 O01 SING N N 17 5K2 C09 C10 SING N N 18 5K2 C09 C08 SING N N 19 5K2 C10 C01 SING N N 20 5K2 C07 C08 DOUB Y N 21 5K2 C07 C06 SING Y N 22 5K2 C08 C03 SING Y N 23 5K2 C06 C05 DOUB Y N 24 5K2 C01 C02 SING N N 25 5K2 C03 C02 SING N N 26 5K2 C03 C04 DOUB Y N 27 5K2 C05 C04 SING Y N 28 5K2 C01 H1 SING N N 29 5K2 C02 H2 SING N N 30 5K2 C02 H3 SING N N 31 5K2 C04 H4 SING N N 32 5K2 C05 H5 SING N N 33 5K2 C06 H6 SING N N 34 5K2 C07 H7 SING N N 35 5K2 C09 H8 SING N N 36 5K2 C09 H9 SING N N 37 5K2 C13 H11 SING N N 38 5K2 C14 H12 SING N N 39 5K2 O01 H13 SING N N 40 5K2 C16 H14 SING N N 41 5K2 C17 H15 SING N N 42 5K2 C19 H16 SING N N 43 5K2 C20 H17 SING N N 44 5K2 O02 H18 SING N N 45 5K2 C22 H19 SING N N 46 5K2 C23 H20 SING N N 47 5K2 C01 H21 SING N N 48 # 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 5K2 SMILES ACDLabs 12.01 "C\2Cc1ccccc1CC/2=C(\c3ccc(cc3)O)c4ccc(cc4)O" 5K2 InChI InChI 1.03 "InChI=1S/C23H20O2/c24-21-11-7-17(8-12-21)23(18-9-13-22(25)14-10-18)20-6-5-16-3-1-2-4-19(16)15-20/h1-4,7-14,24-25H,5-6,15H2" 5K2 InChIKey InChI 1.03 VWBHJKZUPJSBJB-UHFFFAOYSA-N 5K2 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(=C2CCc3ccccc3C2)c4ccc(O)cc4" 5K2 SMILES CACTVS 3.385 "Oc1ccc(cc1)C(=C2CCc3ccccc3C2)c4ccc(O)cc4" 5K2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2" 5K2 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2" # 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 5K2 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(3,4-dihydronaphthalen-2(1H)-ylidenemethanediyl)diphenol" 5K2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[3,4-dihydro-1H-naphthalen-2-ylidene-(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 5K2 "Create component" 2015-10-06 RCSB 5K2 "Initial release" 2016-05-04 RCSB #