data_4CU # _chem_comp.id 4CU _chem_comp.name "(~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-05 _chem_comp.pdbx_modified_date 2017-11-03 _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 338.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CU _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 5MKJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 4CU C12 C1 C 0 1 Y N N 2.947 -17.894 -2.397 0.007 0.143 0.708 C12 4CU 1 4CU C11 C2 C 0 1 Y N N 4.191 -18.480 -2.593 1.115 -0.329 0.019 C11 4CU 2 4CU C14 C3 C 0 1 Y N N 2.109 -17.812 -4.787 -1.679 -1.688 0.577 C14 4CU 3 4CU C15 C4 C 0 1 Y N N 1.105 -17.949 -5.734 -2.944 -2.142 0.261 C15 4CU 4 4CU C17 C5 C 0 1 N N N 1.946 -16.287 -7.459 -2.980 -4.388 -0.744 C17 4CU 5 4CU C20 C6 C 0 1 Y N N -0.445 -18.561 -4.012 -3.567 0.053 -0.479 C20 4CU 6 4CU C21 C7 C 0 1 Y N N 0.559 -18.427 -3.063 -2.300 0.521 -0.172 C21 4CU 7 4CU O22 O1 O 0 1 N N N 0.282 -18.663 -1.709 -1.982 1.824 -0.392 O22 4CU 8 4CU O01 O2 O 0 1 N N N 1.468 -16.558 -1.028 -0.911 1.556 2.400 O01 4CU 9 4CU C02 C8 C 0 1 Y N N 2.715 -17.157 -1.244 0.171 1.093 1.725 C02 4CU 10 4CU C03 C9 C 0 1 Y N N 3.711 -17.014 -0.294 1.438 1.561 2.043 C03 4CU 11 4CU C04 C10 C 0 1 Y N N 4.948 -17.602 -0.491 2.541 1.095 1.362 C04 4CU 12 4CU C05 C11 C 0 1 Y N N 5.191 -18.334 -1.641 2.389 0.146 0.344 C05 4CU 13 4CU C06 C12 C 0 1 N N N 6.564 -18.977 -1.846 3.568 -0.350 -0.381 C06 4CU 14 4CU C07 C13 C 0 1 N N N 7.656 -18.284 -1.588 4.798 0.110 -0.067 C07 4CU 15 4CU C08 C14 C 0 1 N N N 9.039 -18.902 -1.785 5.934 -0.369 -0.766 C08 4CU 16 4CU O09 O3 O 0 1 N N N 9.162 -20.023 -2.342 5.801 -1.194 -1.650 O09 4CU 17 4CU O10 O4 O 0 1 N N N 10.062 -18.281 -1.394 7.163 0.091 -0.452 O10 4CU 18 4CU C13 C15 C 0 1 Y N N 1.840 -18.050 -3.447 -1.348 -0.352 0.365 C13 4CU 19 4CU C16 C16 C 0 1 N N N 1.402 -17.692 -7.209 -3.302 -3.588 0.491 C16 4CU 20 4CU C18 C17 C 0 1 N N N 3.055 -16.120 -8.147 -2.197 -5.435 -0.662 C18 4CU 21 4CU C19 C18 C 0 1 Y N N -0.171 -18.325 -5.348 -3.885 -1.275 -0.265 C19 4CU 22 4CU C23 C19 C 0 1 N N N -0.216 -19.937 -1.410 -3.005 2.656 -0.943 C23 4CU 23 4CU C24 C20 C 0 1 N N N 0.635 -20.513 -0.281 -2.466 4.077 -1.118 C24 4CU 24 4CU C25 C21 C 0 1 N N N 0.846 -19.509 0.849 -3.561 4.969 -1.708 C25 4CU 25 4CU H111 H1 H 0 0 N N N 4.381 -19.051 -3.489 0.994 -1.062 -0.765 H111 4CU 26 4CU H141 H2 H 0 0 N N N 3.102 -17.519 -5.093 -0.949 -2.367 0.991 H141 4CU 27 4CU H171 H3 H 0 0 N N N 1.419 -15.428 -7.070 -3.394 -4.098 -1.699 H171 4CU 28 4CU H201 H4 H 0 0 N N N -1.440 -18.850 -3.708 -4.304 0.724 -0.893 H201 4CU 29 4CU H011 H5 H 0 0 N N N 1.478 -16.095 -0.198 -1.133 1.041 3.188 H011 4CU 30 4CU H031 H6 H 0 0 N N N 3.523 -16.442 0.603 1.560 2.294 2.827 H031 4CU 31 4CU H041 H7 H 0 0 N N N 5.724 -17.490 0.252 3.525 1.463 1.614 H041 4CU 32 4CU H061 H8 H 0 0 N N N 6.639 -19.994 -2.201 3.450 -1.083 -1.166 H061 4CU 33 4CU H071 H9 H 0 0 N N N 7.571 -17.267 -1.233 4.916 0.842 0.718 H071 4CU 34 4CU H1 H10 H 0 1 N N N 10.838 -18.791 -1.593 7.875 -0.294 -0.982 H1 4CU 35 4CU H161 H11 H 0 0 N N N 0.472 -17.818 -7.783 -2.728 -3.975 1.334 H161 4CU 36 4CU H162 H12 H 0 0 N N N 2.147 -18.425 -7.552 -4.366 -3.669 0.709 H162 4CU 37 4CU H182 H13 H 0 0 N N N 3.437 -15.125 -8.322 -1.966 -6.008 -1.548 H182 4CU 38 4CU H181 H14 H 0 0 N N N 3.583 -16.978 -8.537 -1.782 -5.725 0.292 H181 4CU 39 4CU H191 H15 H 0 0 N N N -0.950 -18.434 -6.088 -4.872 -1.638 -0.509 H191 4CU 40 4CU H232 H16 H 0 0 N N N -1.265 -19.863 -1.088 -3.312 2.262 -1.911 H232 4CU 41 4CU H231 H17 H 0 0 N N N -0.149 -20.584 -2.297 -3.862 2.673 -0.269 H231 4CU 42 4CU H241 H18 H 0 0 N N N 0.131 -21.403 0.125 -2.158 4.472 -0.150 H241 4CU 43 4CU H242 H19 H 0 0 N N N 1.616 -20.801 -0.688 -1.609 4.061 -1.792 H242 4CU 44 4CU H252 H20 H 0 0 N N N 1.462 -19.967 1.637 -3.868 4.575 -2.676 H252 4CU 45 4CU H251 H21 H 0 0 N N N 1.356 -18.617 0.456 -4.417 4.986 -1.034 H251 4CU 46 4CU H253 H22 H 0 0 N N N -0.129 -19.219 1.268 -3.177 5.981 -1.833 H253 4CU 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 4CU C18 C17 DOUB N N 1 4CU C17 C16 SING N N 2 4CU C16 C15 SING N N 3 4CU C15 C19 DOUB Y N 4 4CU C15 C14 SING Y N 5 4CU C19 C20 SING Y N 6 4CU C14 C13 DOUB Y N 7 4CU C20 C21 DOUB Y N 8 4CU C13 C21 SING Y N 9 4CU C13 C12 SING N N 10 4CU C21 O22 SING N N 11 4CU C11 C12 DOUB Y N 12 4CU C11 C05 SING Y N 13 4CU C12 C02 SING Y N 14 4CU O09 C08 DOUB N N 15 4CU C06 C05 SING N N 16 4CU C06 C07 DOUB N E 17 4CU C08 C07 SING N N 18 4CU C08 O10 SING N N 19 4CU O22 C23 SING N N 20 4CU C05 C04 DOUB Y N 21 4CU C23 C24 SING N N 22 4CU C02 O01 SING N N 23 4CU C02 C03 DOUB Y N 24 4CU C04 C03 SING Y N 25 4CU C24 C25 SING N N 26 4CU C11 H111 SING N N 27 4CU C14 H141 SING N N 28 4CU C17 H171 SING N N 29 4CU C20 H201 SING N N 30 4CU O01 H011 SING N N 31 4CU C03 H031 SING N N 32 4CU C04 H041 SING N N 33 4CU C06 H061 SING N N 34 4CU C07 H071 SING N N 35 4CU O10 H1 SING N N 36 4CU C16 H161 SING N N 37 4CU C16 H162 SING N N 38 4CU C18 H182 SING N N 39 4CU C18 H181 SING N N 40 4CU C19 H191 SING N N 41 4CU C23 H232 SING N N 42 4CU C23 H231 SING N N 43 4CU C24 H241 SING N N 44 4CU C24 H242 SING N N 45 4CU C25 H252 SING N N 46 4CU C25 H251 SING N N 47 4CU C25 H253 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 4CU InChI InChI 1.03 "InChI=1S/C21H22O4/c1-3-5-15-7-10-20(25-12-4-2)18(14-15)17-13-16(6-9-19(17)22)8-11-21(23)24/h3,6-11,13-14,22H,1,4-5,12H2,2H3,(H,23,24)/b11-8+" 4CU InChIKey InChI 1.03 UZQZYUBWKWMBDW-DHZHZOJOSA-N 4CU SMILES_CANONICAL CACTVS 3.385 "CCCOc1ccc(CC=C)cc1c2cc(\C=C\C(O)=O)ccc2O" 4CU SMILES CACTVS 3.385 "CCCOc1ccc(CC=C)cc1c2cc(C=CC(O)=O)ccc2O" 4CU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOc1ccc(cc1c2cc(ccc2O)/C=C/C(=O)O)CC=C" 4CU SMILES "OpenEye OEToolkits" 2.0.6 "CCCOc1ccc(cc1c2cc(ccc2O)C=CC(=O)O)CC=C" # 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 4CU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[4-oxidanyl-3-(5-prop-2-enyl-2-propoxy-phenyl)phenyl]prop-2-enoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4CU "Create component" 2016-12-05 EBI 4CU "Initial release" 2017-11-08 RCSB #