data_7FD # _chem_comp.id 7FD _chem_comp.name "ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-01-13 _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 362.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TMR _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 7FD O01 O1 O 0 1 N N N 0.771 5.241 19.855 5.626 -3.999 0.167 O01 7FD 1 7FD C02 C1 C 0 1 Y N N -0.528 5.223 20.348 4.774 -2.940 0.169 C02 7FD 2 7FD C03 C2 C 0 1 Y N N -0.743 5.388 21.716 4.918 -1.934 -0.778 C03 7FD 3 7FD C04 C3 C 0 1 Y N N -2.058 5.370 22.224 4.055 -0.858 -0.779 C04 7FD 4 7FD C05 C4 C 0 1 Y N N -1.610 5.042 19.484 3.759 -2.869 1.113 C05 7FD 5 7FD C06 C5 C 0 1 Y N N -2.939 5.026 19.998 2.893 -1.796 1.117 C06 7FD 6 7FD C07 C6 C 0 1 Y N N -3.154 5.184 21.360 3.038 -0.781 0.171 C07 7FD 7 7FD C08 C7 C 0 1 N N N -4.616 5.178 21.970 2.108 0.374 0.173 C08 7FD 8 7FD C09 C8 C 0 1 Y N N -5.018 3.797 21.506 0.672 0.169 -0.123 C09 7FD 9 7FD C10 C9 C 0 1 Y N N -4.372 2.686 21.981 0.276 -0.269 -1.388 C10 7FD 10 7FD C11 C10 C 0 1 Y N N -4.758 1.418 21.553 -1.049 -0.459 -1.663 C11 7FD 11 7FD C12 C11 C 0 1 Y N N -5.809 1.279 20.650 -2.010 -0.215 -0.674 C12 7FD 12 7FD C13 C12 C 0 1 N N N -6.236 -0.114 20.180 -3.435 -0.419 -0.967 C13 7FD 13 7FD C20 C13 C 0 1 Y N N -6.458 2.387 20.184 -1.611 0.224 0.594 C20 7FD 14 7FD C21 C14 C 0 1 Y N N -6.067 3.658 20.615 -0.285 0.408 0.866 C21 7FD 15 7FD C22 C15 C 0 1 N N N -4.595 5.291 23.415 2.568 1.604 0.441 C22 7FD 16 7FD C23 C16 C 0 1 N N N -6.005 4.791 24.014 1.636 2.795 0.454 C23 7FD 17 7FD C24 C17 C 0 1 N N N -7.152 5.667 23.595 2.231 3.889 -0.438 C24 7FD 18 7FD C25 C18 C 0 1 N N N -6.939 7.057 23.956 3.657 4.199 0.021 C25 7FD 19 7FD C26 C19 C 0 1 N N N -5.720 7.607 23.377 4.541 2.965 -0.163 C26 7FD 20 7FD C27 C20 C 0 1 N N N -4.488 6.819 23.807 4.032 1.835 0.746 C27 7FD 21 7FD H1 H1 H 0 1 N N N 1.380 5.373 20.572 6.415 -3.870 0.711 H1 7FD 22 7FD H2 H2 H 0 1 N N N 0.094 5.529 22.383 5.707 -1.994 -1.513 H2 7FD 23 7FD H3 H3 H 0 1 N N N -2.226 5.500 23.283 4.168 -0.076 -1.515 H3 7FD 24 7FD H4 H4 H 0 1 N N N -1.439 4.914 18.425 3.647 -3.655 1.845 H4 7FD 25 7FD H5 H5 H 0 1 N N N -3.777 4.891 19.330 2.103 -1.741 1.852 H5 7FD 26 7FD H7 H7 H 0 1 N N N -3.563 2.794 22.688 1.017 -0.457 -2.151 H7 7FD 27 7FD H8 H8 H 0 1 N N N -4.243 0.543 21.921 -1.355 -0.797 -2.642 H8 7FD 28 7FD H9 H9 H 0 1 N N N -6.728 -0.898 20.736 -3.743 -0.758 -1.946 H9 7FD 29 7FD H12 H12 H 0 1 N N N -7.273 2.281 19.483 -2.350 0.409 1.359 H12 7FD 30 7FD H13 H13 H 0 1 N N N -6.585 4.533 20.252 0.024 0.746 1.844 H13 7FD 31 7FD H15 H15 H 0 1 N N N -6.195 3.767 23.660 0.660 2.500 0.070 H15 7FD 32 7FD H16 H16 H 0 1 N N N -5.942 4.793 25.112 1.531 3.167 1.474 H16 7FD 33 7FD H17 H17 H 0 1 N N N -8.069 5.310 24.086 2.249 3.545 -1.472 H17 7FD 34 7FD H18 H18 H 0 1 N N N -7.270 5.598 22.504 1.622 4.789 -0.365 H18 7FD 35 7FD H19 H19 H 0 1 N N N -6.873 7.130 25.052 4.057 5.023 -0.571 H19 7FD 36 7FD H20 H20 H 0 1 N N N -7.796 7.648 23.600 3.645 4.482 1.073 H20 7FD 37 7FD H21 H21 H 0 1 N N N -5.608 8.651 23.706 4.506 2.639 -1.202 H21 7FD 38 7FD H22 H22 H 0 1 N N N -5.800 7.574 22.280 5.568 3.213 0.107 H22 7FD 39 7FD H23 H23 H 0 1 N N N -3.602 7.250 23.317 4.147 2.122 1.791 H23 7FD 40 7FD H24 H24 H 0 1 N N N -4.379 6.899 24.899 4.595 0.923 0.549 H24 7FD 41 7FD C1 C21 C 0 1 N N N ? ? ? -4.362 -0.183 -0.013 C1 7FD 42 7FD C2 C22 C 0 1 N N N ? ? ? -5.779 -0.386 -0.305 C2 7FD 43 7FD O1 O2 O 0 1 N N N ? ? ? -6.125 -0.768 -1.406 O1 7FD 44 7FD O2 O3 O 0 1 N N N ? ? ? -6.705 -0.151 0.649 O2 7FD 45 7FD C5 C23 C 0 1 N N N ? ? ? -8.071 -0.370 0.295 C5 7FD 46 7FD C6 C24 C 0 1 N N N ? ? ? -8.966 -0.053 1.494 C6 7FD 47 7FD H6 H6 H 0 1 N N N ? ? ? -4.055 0.156 0.965 H6 7FD 48 7FD H10 H10 H 0 1 N N N ? ? ? -8.339 0.278 -0.540 H10 7FD 49 7FD H11 H11 H 0 1 N N N ? ? ? -8.209 -1.412 0.004 H11 7FD 50 7FD H14 H14 H 0 1 N N N ? ? ? -10.009 -0.220 1.224 H14 7FD 51 7FD H25 H25 H 0 1 N N N ? ? ? -8.699 -0.701 2.329 H25 7FD 52 7FD H26 H26 H 0 1 N N N ? ? ? -8.829 0.989 1.784 H26 7FD 53 # 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 7FD C05 C06 DOUB Y N 1 7FD C05 C02 SING Y N 2 7FD O01 C02 SING N N 3 7FD C06 C07 SING Y N 4 7FD C13 C12 SING N N 5 7FD C20 C21 DOUB Y N 6 7FD C20 C12 SING Y N 7 7FD C02 C03 DOUB Y N 8 7FD C21 C09 SING Y N 9 7FD C12 C11 DOUB Y N 10 7FD C07 C08 SING N N 11 7FD C07 C04 DOUB Y N 12 7FD C09 C08 SING N N 13 7FD C09 C10 DOUB Y N 14 7FD C11 C10 SING Y N 15 7FD C03 C04 SING Y N 16 7FD C08 C22 DOUB N N 17 7FD C26 C27 SING N N 18 7FD C26 C25 SING N N 19 7FD C22 C27 SING N N 20 7FD C22 C23 SING N N 21 7FD C24 C25 SING N N 22 7FD C24 C23 SING N N 23 7FD O01 H1 SING N N 24 7FD C03 H2 SING N N 25 7FD C04 H3 SING N N 26 7FD C05 H4 SING N N 27 7FD C06 H5 SING N N 28 7FD C10 H7 SING N N 29 7FD C11 H8 SING N N 30 7FD C13 H9 SING N N 31 7FD C20 H12 SING N N 32 7FD C21 H13 SING N N 33 7FD C23 H15 SING N N 34 7FD C23 H16 SING N N 35 7FD C24 H17 SING N N 36 7FD C24 H18 SING N N 37 7FD C25 H19 SING N N 38 7FD C25 H20 SING N N 39 7FD C26 H21 SING N N 40 7FD C26 H22 SING N N 41 7FD C27 H23 SING N N 42 7FD C27 H24 SING N N 43 7FD C13 C1 DOUB N N 44 7FD C1 C2 SING N N 45 7FD C2 O1 DOUB N N 46 7FD C2 O2 SING N N 47 7FD O2 C5 SING N N 48 7FD C5 C6 SING N N 49 7FD C1 H6 SING N N 50 7FD C5 H10 SING N N 51 7FD C5 H11 SING N N 52 7FD C6 H14 SING N N 53 7FD C6 H25 SING N N 54 7FD C6 H26 SING N N 55 # 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 7FD SMILES ACDLabs 12.01 "Oc1ccc(cc1)\C(=C2/CCCCC2)c3ccc([C@H]=CC(=O)OCC)cc3" 7FD InChI InChI 1.03 "InChI=1S/C24H26O3/c1-2-27-23(26)17-10-18-8-11-20(12-9-18)24(19-6-4-3-5-7-19)21-13-15-22(25)16-14-21/h8-17,25H,2-7H2,1H3" 7FD InChIKey InChI 1.03 MKPHJXXMCBKSTI-UHFFFAOYSA-N 7FD SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)C=Cc1ccc(cc1)[C](=[C]2CC[CH2]CC2)c3ccc(O)cc3" 7FD SMILES CACTVS 3.385 "CCOC(=O)C=Cc1ccc(cc1)[C](=[C]2CC[CH2]CC2)c3ccc(O)cc3" 7FD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C=Cc1ccc(cc1)C(=C2CCCCC2)c3ccc(cc3)O" 7FD SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C=Cc1ccc(cc1)C(=C2CCCCC2)c3ccc(cc3)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 7FD "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 3-{4-[cyclohexylidene(4-hydroxyphenyl)methyl]phenyl}prop-2-enoate" 7FD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 3-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenyl]prop-2-enoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7FD "Create component" 2016-10-18 RCSB 7FD "Initial release" 2017-01-18 RCSB #