data_5K8 # _chem_comp.id 5K8 _chem_comp.name "dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-08 _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 410.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5K8 _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 5E1C _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 5K8 O01 O1 O 0 1 N N N 24.583 -0.448 5.323 -6.894 2.040 0.528 O01 5K8 1 5K8 C02 C1 C 0 1 Y N N 23.259 -0.871 5.191 -5.643 1.555 0.319 C02 5K8 2 5K8 C03 C2 C 0 1 Y N N 22.993 -2.219 5.135 -5.417 0.638 -0.699 C03 5K8 3 5K8 C04 C3 C 0 1 Y N N 21.624 -2.689 4.998 -4.148 0.143 -0.914 C04 5K8 4 5K8 C05 C4 C 0 1 Y N N 20.560 -1.760 4.945 -3.091 0.565 -0.109 C05 5K8 5 5K8 C06 C5 C 0 1 N N N 19.068 -2.258 4.786 -1.725 0.035 -0.338 C06 5K8 6 5K8 C07 C6 C 0 1 Y N N 18.352 -1.773 3.507 -1.443 -1.404 -0.124 C07 5K8 7 5K8 C08 C7 C 0 1 Y N N 19.126 -1.633 2.342 -1.542 -1.953 1.154 C08 5K8 8 5K8 C09 C8 C 0 1 Y N N 18.521 -1.160 1.126 -1.278 -3.293 1.349 C09 5K8 9 5K8 C10 C9 C 0 1 Y N N 17.134 -0.838 1.099 -0.914 -4.094 0.275 C10 5K8 10 5K8 O11 O2 O 0 1 N N N 16.533 -0.373 -0.123 -0.656 -5.413 0.471 O11 5K8 11 5K8 C12 C10 C 0 1 Y N N 16.351 -0.974 2.266 -0.815 -3.550 -0.998 C12 5K8 12 5K8 C13 C11 C 0 1 Y N N 16.962 -1.429 3.480 -1.083 -2.213 -1.202 C13 5K8 13 5K8 C14 C12 C 0 1 N N N 18.475 -3.136 5.779 -0.747 0.857 -0.738 C14 5K8 14 5K8 C15 C13 C 0 1 N N N 17.103 -3.798 5.655 -1.012 2.330 -0.956 C15 5K8 15 5K8 C16 C14 C 0 1 N N N 17.135 -5.248 6.095 0.037 3.134 -0.181 C16 5K8 16 5K8 C17 C15 C 0 1 N N N 17.741 -5.408 7.494 1.436 2.678 -0.596 C17 5K8 17 5K8 C18 C16 C 0 1 N N S 19.141 -4.820 7.526 1.641 1.213 -0.206 C18 5K8 18 5K8 C19 C17 C 0 1 N N N 19.720 -4.934 8.988 3.072 0.790 -0.544 C19 5K8 19 5K8 C20 C18 C 0 1 N N N 20.905 -3.969 9.156 4.044 1.652 0.218 C20 5K8 20 5K8 O21 O3 O 0 1 N N N 22.137 -4.298 8.671 5.365 1.461 0.077 O21 5K8 21 5K8 C22 C19 C 0 1 N N N 23.169 -4.209 9.675 6.242 2.328 0.842 C22 5K8 22 5K8 O23 O4 O 0 1 N N N 20.775 -2.986 9.776 3.635 2.517 0.956 O23 5K8 23 5K8 C24 C20 C 0 1 N N N 20.139 -6.384 9.346 3.273 -0.654 -0.161 C24 5K8 24 5K8 O25 O5 O 0 1 N N N 21.020 -6.593 10.433 4.461 -1.244 -0.367 O25 5K8 25 5K8 C26 C21 C 0 1 N N N 20.543 -7.555 11.381 4.583 -2.636 0.027 C26 5K8 26 5K8 O27 O6 O 0 1 N N N 19.997 -7.293 8.510 2.365 -1.280 0.333 O27 5K8 27 5K8 C28 C22 C 0 1 N N N 19.136 -3.346 7.124 0.653 0.338 -0.977 C28 5K8 28 5K8 C29 C23 C 0 1 Y N N 20.836 -0.400 4.998 -3.321 1.486 0.912 C29 5K8 29 5K8 C30 C24 C 0 1 Y N N 22.209 0.061 5.130 -4.591 1.981 1.119 C30 5K8 30 5K8 H1 H1 H 0 1 N N N 25.157 -1.205 5.348 -7.420 1.518 1.150 H1 5K8 31 5K8 H2 H2 H 0 1 N N N 23.803 -2.931 5.193 -6.236 0.311 -1.323 H2 5K8 32 5K8 H3 H3 H 0 1 N N N 21.420 -3.748 4.937 -3.973 -0.571 -1.706 H3 5K8 33 5K8 H4 H4 H 0 1 N N N 20.177 -1.881 2.360 -1.824 -1.330 1.989 H4 5K8 34 5K8 H5 H5 H 0 1 N N N 19.119 -1.049 0.233 -1.355 -3.719 2.339 H5 5K8 35 5K8 H6 H6 H 0 1 N N N 15.610 -0.203 0.022 -1.431 -5.984 0.381 H6 5K8 36 5K8 H7 H7 H 0 1 N N N 15.298 -0.737 2.244 -0.532 -4.176 -1.832 H7 5K8 37 5K8 H8 H8 H 0 1 N N N 16.371 -1.513 4.380 -1.006 -1.791 -2.193 H8 5K8 38 5K8 H9 H9 H 0 1 N N N 16.386 -3.251 6.284 -0.939 2.562 -2.018 H9 5K8 39 5K8 H10 H10 H 0 1 N N N 16.779 -3.752 4.605 -2.008 2.581 -0.591 H10 5K8 40 5K8 H11 H11 H 0 1 N N N 16.107 -5.639 6.106 -0.080 4.195 -0.403 H11 5K8 41 5K8 H12 H12 H 0 1 N N N 17.739 -5.824 5.378 -0.096 2.970 0.889 H12 5K8 42 5K8 H13 H13 H 0 1 N N N 17.109 -4.884 8.226 1.547 2.784 -1.675 H13 5K8 43 5K8 H14 H14 H 0 1 N N N 17.789 -6.477 7.750 2.182 3.293 -0.094 H14 5K8 44 5K8 H15 H15 H 0 1 N N N 19.792 -5.383 6.842 1.470 1.094 0.863 H15 5K8 45 5K8 H16 H16 H 0 1 N N N 18.927 -4.628 9.686 3.243 0.908 -1.615 H16 5K8 46 5K8 H17 H17 H 0 1 N N N 24.137 -4.484 9.231 6.040 2.203 1.906 H17 5K8 47 5K8 H18 H18 H 0 1 N N N 23.220 -3.179 10.058 7.281 2.068 0.637 H18 5K8 48 5K8 H19 H19 H 0 1 N N N 22.936 -4.896 10.502 6.065 3.366 0.558 H19 5K8 49 5K8 H20 H20 H 0 1 N N N 21.276 -7.665 12.194 4.391 -2.729 1.097 H20 5K8 50 5K8 H21 H21 H 0 1 N N N 19.583 -7.215 11.797 3.858 -3.235 -0.525 H21 5K8 51 5K8 H22 H22 H 0 1 N N N 20.403 -8.524 10.881 5.590 -2.989 -0.193 H22 5K8 52 5K8 H23 H23 H 0 1 N N N 20.174 -2.987 7.071 0.727 -0.692 -0.626 H23 5K8 53 5K8 H24 H24 H 0 1 N N N 18.588 -2.771 7.885 0.883 0.382 -2.042 H24 5K8 54 5K8 H25 H25 H 0 1 N N N 20.030 0.316 4.941 -2.504 1.815 1.538 H25 5K8 55 5K8 H26 H26 H 0 1 N N N 22.421 1.119 5.181 -4.770 2.695 1.909 H26 5K8 56 # 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 5K8 O11 C10 SING N N 1 5K8 C10 C09 DOUB Y N 2 5K8 C10 C12 SING Y N 3 5K8 C09 C08 SING Y N 4 5K8 C12 C13 DOUB Y N 5 5K8 C08 C07 DOUB Y N 6 5K8 C13 C07 SING Y N 7 5K8 C07 C06 SING N N 8 5K8 C06 C05 SING N N 9 5K8 C06 C14 DOUB N N 10 5K8 C05 C04 DOUB Y N 11 5K8 C05 C29 SING Y N 12 5K8 C04 C03 SING Y N 13 5K8 C29 C30 DOUB Y N 14 5K8 C30 C02 SING Y N 15 5K8 C03 C02 DOUB Y N 16 5K8 C02 O01 SING N N 17 5K8 C15 C14 SING N N 18 5K8 C15 C16 SING N N 19 5K8 C14 C28 SING N N 20 5K8 C16 C17 SING N N 21 5K8 C28 C18 SING N N 22 5K8 C17 C18 SING N N 23 5K8 C18 C19 SING N N 24 5K8 O27 C24 DOUB N N 25 5K8 O21 C20 SING N N 26 5K8 O21 C22 SING N N 27 5K8 C19 C20 SING N N 28 5K8 C19 C24 SING N N 29 5K8 C20 O23 DOUB N N 30 5K8 C24 O25 SING N N 31 5K8 O25 C26 SING N N 32 5K8 O01 H1 SING N N 33 5K8 C03 H2 SING N N 34 5K8 C04 H3 SING N N 35 5K8 C08 H4 SING N N 36 5K8 C09 H5 SING N N 37 5K8 O11 H6 SING N N 38 5K8 C12 H7 SING N N 39 5K8 C13 H8 SING N N 40 5K8 C15 H9 SING N N 41 5K8 C15 H10 SING N N 42 5K8 C16 H11 SING N N 43 5K8 C16 H12 SING N N 44 5K8 C17 H13 SING N N 45 5K8 C17 H14 SING N N 46 5K8 C18 H15 SING N N 47 5K8 C19 H16 SING N N 48 5K8 C22 H17 SING N N 49 5K8 C22 H18 SING N N 50 5K8 C22 H19 SING N N 51 5K8 C26 H20 SING N N 52 5K8 C26 H21 SING N N 53 5K8 C26 H22 SING N N 54 5K8 C28 H23 SING N N 55 5K8 C28 H24 SING N N 56 5K8 C29 H25 SING N N 57 5K8 C30 H26 SING N N 58 # 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 5K8 SMILES ACDLabs 12.01 "Oc1ccc(cc1)\C(=C2/CC(CCC2)C(C(=O)OC)C(OC)=O)c3ccc(cc3)O" 5K8 InChI InChI 1.03 "InChI=1S/C24H26O6/c1-29-23(27)22(24(28)30-2)18-5-3-4-17(14-18)21(15-6-10-19(25)11-7-15)16-8-12-20(26)13-9-16/h6-13,18,22,25-26H,3-5,14H2,1-2H3/t18-/m0/s1" 5K8 InChIKey InChI 1.03 UXVAZCBFNZLQHS-SFHVURJKSA-N 5K8 SMILES_CANONICAL CACTVS 3.385 "COC(=O)C([C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3)C(=O)OC" 5K8 SMILES CACTVS 3.385 "COC(=O)C([CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3)C(=O)OC" 5K8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)C([C@H]1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1)C(=O)OC" 5K8 SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)C(C1CCCC(=C(c2ccc(cc2)O)c3ccc(cc3)O)C1)C(=O)OC" # 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 5K8 "SYSTEMATIC NAME" ACDLabs 12.01 "dimethyl {(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl}propanedioate" 5K8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "dimethyl 2-[(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl]propanedioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5K8 "Create component" 2015-10-08 RCSB 5K8 "Initial release" 2016-05-04 RCSB #