data_7O0 # _chem_comp.id 7O0 _chem_comp.name "(~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]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 2016-11-30 _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 7O0 _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 5MJ5 _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 7O0 C2 C1 C 0 1 N N N 5.595 -19.648 -1.959 4.070 -0.650 -0.394 C2 7O0 1 7O0 C5 C2 C 0 1 Y N N 1.918 -18.846 -2.117 0.786 1.129 0.003 C5 7O0 2 7O0 C6 C3 C 0 1 Y N N 0.856 -18.876 -3.160 -0.544 1.186 -0.652 C6 7O0 3 7O0 C7 C4 C 0 1 Y N N 1.124 -18.429 -4.452 -1.704 1.076 0.111 C7 7O0 4 7O0 C8 C5 C 0 1 Y N N 0.152 -18.425 -5.445 -2.939 1.135 -0.503 C8 7O0 5 7O0 C11 C6 C 0 1 Y N N 2.519 -19.290 -7.417 -5.438 -0.986 -0.525 C11 7O0 6 7O0 C16 C7 C 0 1 Y N N -1.117 -18.885 -5.127 -3.026 1.303 -1.873 C16 7O0 7 7O0 C15 C8 C 0 1 Y N N 0.583 -19.531 -8.783 -4.116 -1.213 1.459 C15 7O0 8 7O0 C14 C9 C 0 1 Y N N 1.251 -20.457 -9.566 -4.483 -2.542 1.551 C14 7O0 9 7O0 C13 C10 C 0 1 Y N N 2.552 -20.800 -9.273 -5.322 -3.095 0.602 C13 7O0 10 7O0 C12 C11 C 0 1 Y N N 3.186 -20.217 -8.199 -5.799 -2.317 -0.436 C12 7O0 11 7O0 C17 C12 C 0 1 Y N N -1.405 -19.338 -3.852 -1.876 1.412 -2.636 C17 7O0 12 7O0 C C13 C 0 1 N N N 8.037 -19.881 -1.894 6.291 -1.551 -0.298 C 7O0 13 7O0 O O1 O 0 1 N N N 8.089 -20.394 -3.004 6.067 -2.252 -1.266 O 7O0 14 7O0 C4 C14 C 0 1 Y N N 3.188 -19.338 -2.428 1.770 0.285 -0.493 C4 7O0 15 7O0 O1 O2 O 0 1 N N N 9.093 -19.665 -1.168 7.500 -1.592 0.300 O1 7O0 16 7O0 C1 C15 C 0 1 N N N 6.736 -19.487 -1.302 5.281 -0.691 0.204 C1 7O0 17 7O0 C3 C16 C 0 1 Y N N 4.255 -19.237 -1.532 3.023 0.241 0.125 C3 7O0 18 7O0 C21 C17 C 0 1 Y N N 4.028 -18.661 -0.288 3.280 1.048 1.241 C21 7O0 19 7O0 C20 C18 C 0 1 Y N N 2.778 -18.188 0.052 2.300 1.884 1.729 C20 7O0 20 7O0 C19 C19 C 0 1 Y N N 1.727 -18.272 -0.852 1.054 1.931 1.120 C19 7O0 21 7O0 O2 O3 O 0 1 N N N 0.507 -17.786 -0.501 0.095 2.761 1.602 O2 7O0 22 7O0 C18 C20 C 0 1 Y N N -0.426 -19.334 -2.874 -0.637 1.355 -2.033 C18 7O0 23 7O0 C9 C21 C 0 1 N N N 0.475 -17.925 -6.839 -4.195 1.015 0.321 C9 7O0 24 7O0 C10 C22 C 0 1 Y N N 1.207 -18.935 -7.698 -4.594 -0.434 0.421 C10 7O0 25 7O0 H2 H1 H 0 1 N N N 5.661 -20.138 -2.919 3.873 -1.269 -1.257 H2 7O0 26 7O0 H4 H2 H 0 1 N N N 2.117 -18.075 -4.689 -1.638 0.944 1.181 H4 7O0 27 7O0 H7 H3 H 0 1 N N N 3.026 -18.837 -6.578 -5.812 -0.378 -1.335 H7 7O0 28 7O0 H12 H4 H 0 1 N N N -1.889 -18.890 -5.883 -3.994 1.349 -2.350 H12 7O0 29 7O0 H11 H5 H 0 1 N N N -0.438 -19.270 -9.021 -3.457 -0.782 2.197 H11 7O0 30 7O0 H10 H6 H 0 1 N N N 0.751 -20.911 -10.408 -4.110 -3.150 2.362 H10 7O0 31 7O0 H9 H7 H 0 1 N N N 3.073 -21.523 -9.883 -5.609 -4.134 0.674 H9 7O0 32 7O0 H8 H8 H 0 1 N N N 4.206 -20.484 -7.966 -6.455 -2.749 -1.177 H8 7O0 33 7O0 H13 H9 H 0 1 N N N -2.397 -19.696 -3.619 -1.950 1.543 -3.705 H13 7O0 34 7O0 H3 H10 H 0 1 N N N 3.349 -19.809 -3.386 1.569 -0.336 -1.354 H3 7O0 35 7O0 H H11 H 0 1 N N N 9.865 -19.963 -1.635 8.121 -2.207 -0.112 H 7O0 36 7O0 H1 H12 H 0 1 N N N 6.717 -19.058 -0.311 5.479 -0.069 1.064 H1 7O0 37 7O0 H17 H13 H 0 1 N N N 4.839 -18.583 0.420 4.247 1.015 1.719 H17 7O0 38 7O0 H16 H14 H 0 1 N N N 2.616 -17.750 1.026 2.502 2.504 2.590 H16 7O0 39 7O0 H15 H15 H 0 1 N N N 0.547 -17.435 0.381 -0.473 2.358 2.274 H15 7O0 40 7O0 H14 H16 H 0 1 N N N -0.659 -19.689 -1.881 0.260 1.445 -2.628 H14 7O0 41 7O0 H6 H17 H 0 1 N N N 1.104 -17.027 -6.748 -4.014 1.412 1.319 H6 7O0 42 7O0 H5 H18 H 0 1 N N N -0.468 -17.663 -7.340 -4.997 1.581 -0.155 H5 7O0 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 7O0 C14 C13 DOUB Y N 1 7O0 C14 C15 SING Y N 2 7O0 C13 C12 SING Y N 3 7O0 C15 C10 DOUB Y N 4 7O0 C12 C11 DOUB Y N 5 7O0 C10 C11 SING Y N 6 7O0 C10 C9 SING N N 7 7O0 C9 C8 SING N N 8 7O0 C8 C16 DOUB Y N 9 7O0 C8 C7 SING Y N 10 7O0 C16 C17 SING Y N 11 7O0 C7 C6 DOUB Y N 12 7O0 C17 C18 DOUB Y N 13 7O0 C6 C18 SING Y N 14 7O0 C6 C5 SING N N 15 7O0 O C DOUB N N 16 7O0 C4 C5 DOUB Y N 17 7O0 C4 C3 SING Y N 18 7O0 C5 C19 SING Y N 19 7O0 C2 C3 SING N N 20 7O0 C2 C1 DOUB N E 21 7O0 C C1 SING N N 22 7O0 C O1 SING N N 23 7O0 C3 C21 DOUB Y N 24 7O0 C19 O2 SING N N 25 7O0 C19 C20 DOUB Y N 26 7O0 C21 C20 SING Y N 27 7O0 C2 H2 SING N N 28 7O0 C7 H4 SING N N 29 7O0 C11 H7 SING N N 30 7O0 C16 H12 SING N N 31 7O0 C15 H11 SING N N 32 7O0 C14 H10 SING N N 33 7O0 C13 H9 SING N N 34 7O0 C12 H8 SING N N 35 7O0 C17 H13 SING N N 36 7O0 C4 H3 SING N N 37 7O0 O1 H SING N N 38 7O0 C1 H1 SING N N 39 7O0 C21 H17 SING N N 40 7O0 C20 H16 SING N N 41 7O0 O2 H15 SING N N 42 7O0 C18 H14 SING N N 43 7O0 C9 H6 SING N N 44 7O0 C9 H5 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 7O0 InChI InChI 1.03 "InChI=1S/C22H18O3/c23-21-11-9-17(10-12-22(24)25)15-20(21)19-8-4-7-18(14-19)13-16-5-2-1-3-6-16/h1-12,14-15,23H,13H2,(H,24,25)/b12-10+" 7O0 InChIKey InChI 1.03 WOWLBKWVURQFNH-ZRDIBKRKSA-N 7O0 SMILES_CANONICAL CACTVS 3.385 "OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(Cc3ccccc3)c2" 7O0 SMILES CACTVS 3.385 "OC(=O)C=Cc1ccc(O)c(c1)c2cccc(Cc3ccccc3)c2" 7O0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2cccc(c2)c3cc(ccc3O)/C=C/C(=O)O" 7O0 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2cccc(c2)c3cc(ccc3O)C=CC(=O)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 7O0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)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 7O0 "Create component" 2016-11-30 RCSB 7O0 "Initial release" 2017-11-08 RCSB #