data_I5W # _chem_comp.id I5W _chem_comp.name "(~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-02 _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 330.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I5W _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 5MK4 _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 I5W C11 C1 C 0 1 Y N N 14.985 19.488 -18.137 1.442 -0.171 0.281 C11 I5W 1 I5W C12 C2 C 0 1 Y N N 16.122 18.939 -17.588 0.577 -1.141 -0.205 C12 I5W 2 I5W C13 C3 C 0 1 Y N N 17.408 18.926 -18.378 -0.836 -1.172 0.246 C13 I5W 3 I5W C14 C4 C 0 1 Y N N 17.365 18.388 -19.647 -1.693 -0.124 -0.075 C14 I5W 4 I5W C15 C5 C 0 1 Y N N 18.509 18.331 -20.440 -3.018 -0.162 0.347 C15 I5W 5 I5W C16 C6 C 0 1 Y N N 18.370 17.758 -21.863 -3.938 0.952 0.009 C16 I5W 6 I5W C17 C7 C 0 1 Y N N 17.621 16.616 -22.124 -5.266 0.915 0.430 C17 I5W 7 I5W C18 C8 C 0 1 Y N N 17.484 16.155 -23.430 -6.117 1.954 0.112 C18 I5W 8 I5W C19 C9 C 0 1 Y N N 18.064 16.849 -24.495 -5.655 3.030 -0.624 C19 I5W 9 I5W C20 C10 C 0 1 Y N N 18.808 17.985 -24.237 -4.338 3.072 -1.045 C20 I5W 10 I5W C21 C11 C 0 1 Y N N 18.949 18.434 -22.927 -3.477 2.041 -0.727 C21 I5W 11 I5W C22 C12 C 0 1 Y N N 19.709 18.837 -19.948 -3.480 -1.248 1.089 C22 I5W 12 I5W C23 C13 C 0 1 Y N N 19.747 19.363 -18.674 -2.625 -2.286 1.404 C23 I5W 13 I5W O01 O1 O 0 1 N N N 17.234 17.774 -15.850 0.197 -3.042 -1.600 O01 I5W 14 I5W C02 C14 C 0 1 Y N N 16.069 18.366 -16.335 1.041 -2.092 -1.124 C02 I5W 15 I5W C03 C15 C 0 1 Y N N 14.863 18.344 -15.640 2.363 -2.064 -1.547 C03 I5W 16 I5W C04 C16 C 0 1 Y N N 13.726 18.917 -16.186 3.225 -1.103 -1.068 C04 I5W 17 I5W C05 C17 C 0 1 Y N N 13.794 19.480 -17.450 2.772 -0.148 -0.149 C05 I5W 18 I5W C06 C18 C 0 1 N N N 12.594 20.079 -18.179 3.693 0.878 0.361 C06 I5W 19 I5W C07 C19 C 0 1 N N N 11.441 19.448 -18.104 4.978 0.899 -0.055 C07 I5W 20 I5W C08 C20 C 0 1 N N N 10.216 19.925 -18.871 5.866 1.888 0.437 C08 I5W 21 I5W O09 O2 O 0 1 N N N 9.110 19.331 -18.712 7.150 1.909 0.021 O09 I5W 22 I5W O10 O3 O 0 1 N N N 10.342 20.839 -19.736 5.472 2.718 1.234 O10 I5W 23 I5W C24 C21 C 0 1 Y N N 18.617 19.413 -17.878 -1.309 -2.254 0.988 C24 I5W 24 I5W C25 C22 C 0 1 N N N 18.738 20.029 -16.486 -0.384 -3.393 1.331 C25 I5W 25 I5W H111 H1 H 0 0 N N N 15.029 19.931 -19.121 1.087 0.567 0.986 H111 I5W 26 I5W H141 H2 H 0 0 N N N 16.431 18.005 -20.032 -1.331 0.716 -0.649 H141 I5W 27 I5W H171 H3 H 0 0 N N N 17.145 16.086 -21.312 -5.628 0.075 1.004 H171 I5W 28 I5W H181 H4 H 0 0 N N N 16.924 15.252 -23.622 -7.147 1.926 0.438 H181 I5W 29 I5W H191 H5 H 0 0 N N N 17.932 16.502 -25.509 -6.326 3.838 -0.875 H191 I5W 30 I5W H201 H6 H 0 0 N N N 19.278 18.522 -25.048 -3.983 3.914 -1.619 H201 I5W 31 I5W H211 H7 H 0 0 N N N 19.522 19.329 -22.735 -2.449 2.075 -1.056 H211 I5W 32 I5W H221 H8 H 0 0 N N N 20.600 18.818 -20.558 -4.509 -1.279 1.417 H221 I5W 33 I5W H231 H9 H 0 0 N N N 20.681 19.745 -18.289 -2.987 -3.126 1.979 H231 I5W 34 I5W H011 H10 H 0 0 N N N 17.072 17.417 -14.985 -0.272 -2.782 -2.405 H011 I5W 35 I5W H031 H11 H 0 0 N N N 14.813 17.877 -14.668 2.717 -2.799 -2.255 H031 I5W 36 I5W H041 H12 H 0 0 N N N 12.798 18.925 -15.633 4.252 -1.086 -1.400 H041 I5W 37 I5W H061 H13 H 0 0 N N N 12.688 20.996 -18.741 3.343 1.614 1.069 H061 I5W 38 I5W H071 H14 H 0 0 N N N 11.362 18.569 -17.482 5.328 0.163 -0.763 H071 I5W 39 I5W H1 H15 H 0 1 N N N 8.470 19.685 -19.318 7.678 2.619 0.411 H1 I5W 40 I5W H251 H16 H 0 0 N N N 18.542 21.110 -16.545 0.107 -3.189 2.282 H251 I5W 41 I5W H252 H17 H 0 0 N N N 18.006 19.560 -15.813 -0.957 -4.316 1.409 H252 I5W 42 I5W H253 H18 H 0 0 N N N 19.753 19.861 -16.098 0.369 -3.498 0.549 H253 I5W 43 # 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 I5W C19 C20 DOUB Y N 1 I5W C19 C18 SING Y N 2 I5W C20 C21 SING Y N 3 I5W C18 C17 DOUB Y N 4 I5W C21 C16 DOUB Y N 5 I5W C17 C16 SING Y N 6 I5W C16 C15 SING N N 7 I5W C15 C22 DOUB Y N 8 I5W C15 C14 SING Y N 9 I5W C22 C23 SING Y N 10 I5W O10 C08 DOUB N N 11 I5W C14 C13 DOUB Y N 12 I5W C08 O09 SING N N 13 I5W C08 C07 SING N N 14 I5W C23 C24 DOUB Y N 15 I5W C13 C24 SING Y N 16 I5W C13 C12 SING N N 17 I5W C06 C07 DOUB N E 18 I5W C06 C05 SING N N 19 I5W C11 C12 DOUB Y N 20 I5W C11 C05 SING Y N 21 I5W C24 C25 SING N N 22 I5W C12 C02 SING Y N 23 I5W C05 C04 DOUB Y N 24 I5W C02 O01 SING N N 25 I5W C02 C03 DOUB Y N 26 I5W C04 C03 SING Y N 27 I5W C11 H111 SING N N 28 I5W C14 H141 SING N N 29 I5W C17 H171 SING N N 30 I5W C18 H181 SING N N 31 I5W C19 H191 SING N N 32 I5W C20 H201 SING N N 33 I5W C21 H211 SING N N 34 I5W C22 H221 SING N N 35 I5W C23 H231 SING N N 36 I5W O01 H011 SING N N 37 I5W C03 H031 SING N N 38 I5W C04 H041 SING N N 39 I5W C06 H061 SING N N 40 I5W C07 H071 SING N N 41 I5W O09 H1 SING N N 42 I5W C25 H251 SING N N 43 I5W C25 H252 SING N N 44 I5W C25 H253 SING N N 45 # 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 I5W InChI InChI 1.03 "InChI=1S/C22H18O3/c1-15-7-10-18(17-5-3-2-4-6-17)14-19(15)20-13-16(8-11-21(20)23)9-12-22(24)25/h2-14,23H,1H3,(H,24,25)/b12-9+" I5W InChIKey InChI 1.03 ZVBMBUNLXBSQPU-FMIVXFBMSA-N I5W SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1c2cc(\C=C\C(O)=O)ccc2O)c3ccccc3" I5W SMILES CACTVS 3.385 "Cc1ccc(cc1c2cc(C=CC(O)=O)ccc2O)c3ccccc3" I5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1c2cc(ccc2O)/C=C/C(=O)O)c3ccccc3" I5W SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1c2cc(ccc2O)C=CC(=O)O)c3ccccc3" # 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 I5W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[3-(2-methyl-5-phenyl-phenyl)-4-oxidanyl-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 I5W "Create component" 2016-12-02 EBI I5W "Initial release" 2017-11-08 RCSB #