data_D5U # _chem_comp.id D5U _chem_comp.name "2-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-04 _chem_comp.pdbx_modified_date 2020-04-10 _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 284.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D5U _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 6KC5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D5U O3 O1 O 0 1 N N N -2.221 -0.990 14.794 1.575 1.906 0.093 O3 D5U 1 D5U C17 C1 C 0 1 N N N -2.910 0.044 14.929 2.723 1.708 -0.253 C17 D5U 2 D5U O4 O2 O 0 1 N N N -3.176 0.456 16.089 3.447 2.710 -0.788 O4 D5U 3 D5U C12 C2 C 0 1 Y N N -3.430 0.760 13.836 3.326 0.371 -0.081 C12 D5U 4 D5U C13 C3 C 0 1 Y N N -4.713 1.272 13.976 4.603 0.108 -0.582 C13 D5U 5 D5U C15 C4 C 0 1 Y N N -5.326 2.006 12.960 5.161 -1.143 -0.419 C15 D5U 6 D5U C16 C5 C 0 1 Y N N -4.634 2.245 11.774 4.458 -2.136 0.241 C16 D5U 7 D5U C14 C6 C 0 1 Y N N -3.348 1.744 11.640 3.193 -1.882 0.740 C14 D5U 8 D5U C11 C7 C 0 1 Y N N -2.725 1.009 12.648 2.626 -0.634 0.588 C11 D5U 9 D5U C10 C8 C 0 1 N N N -1.437 0.515 12.432 1.248 -0.359 1.133 C10 D5U 10 D5U C9 C9 C 0 1 N N N -0.440 1.608 12.017 0.219 -0.491 0.008 C9 D5U 11 D5U C8 C10 C 0 1 N N N -0.295 2.750 13.029 -1.159 -0.217 0.553 C8 D5U 12 D5U O2 O3 O 0 1 N N N -0.422 3.905 12.629 -1.304 0.057 1.726 O2 D5U 13 D5U C3 C11 C 0 1 Y N N -0.149 2.474 14.406 -2.326 -0.281 -0.335 C3 D5U 14 D5U C1 C12 C 0 1 Y N N -0.862 3.308 15.257 -2.165 -0.603 -1.688 C1 D5U 15 D5U C2 C13 C 0 1 Y N N -0.820 3.148 16.634 -3.264 -0.662 -2.515 C2 D5U 16 D5U C4 C14 C 0 1 Y N N -0.042 2.141 17.198 -4.531 -0.404 -2.015 C4 D5U 17 D5U C6 C15 C 0 1 Y N N 0.690 1.297 16.367 -4.706 -0.085 -0.683 C6 D5U 18 D5U C5 C16 C 0 1 Y N N 0.640 1.461 14.983 -3.612 -0.026 0.168 C5 D5U 19 D5U O1 O4 O 0 1 N N N 1.362 0.643 14.160 -3.783 0.281 1.477 O1 D5U 20 D5U C7 C17 C 0 1 N N N 2.268 -0.202 14.884 -5.121 0.528 1.916 C7 D5U 21 D5U H1 H1 H 0 1 N N N -2.783 -0.125 16.730 3.010 3.569 -0.877 H1 D5U 22 D5U H2 H2 H 0 1 N N N -5.251 1.097 14.896 5.152 0.882 -1.098 H2 D5U 23 D5U H3 H3 H 0 1 N N N -6.328 2.386 13.091 6.148 -1.347 -0.806 H3 D5U 24 D5U H4 H4 H 0 1 N N N -5.091 2.810 10.975 4.899 -3.114 0.366 H4 D5U 25 D5U H5 H5 H 0 1 N N N -2.810 1.930 10.722 2.650 -2.662 1.253 H5 D5U 26 D5U H6 H6 H 0 1 N N N -1.480 -0.242 11.635 1.019 -1.077 1.921 H6 D5U 27 D5U H7 H7 H 0 1 N N N -1.079 0.048 13.362 1.213 0.651 1.541 H7 D5U 28 D5U H8 H8 H 0 1 N N N 0.547 1.141 11.882 0.448 0.226 -0.780 H8 D5U 29 D5U H9 H9 H 0 1 N N N -0.777 2.036 11.061 0.254 -1.502 -0.399 H9 D5U 30 D5U H10 H10 H 0 1 N N N -1.464 4.100 14.837 -1.180 -0.804 -2.083 H10 D5U 31 D5U H11 H11 H 0 1 N N N -1.392 3.807 17.270 -3.139 -0.910 -3.559 H11 D5U 32 D5U H12 H12 H 0 1 N N N -0.006 2.015 18.270 -5.387 -0.452 -2.672 H12 D5U 33 D5U H13 H13 H 0 1 N N N 1.298 0.514 16.795 -5.696 0.115 -0.302 H13 D5U 34 D5U H14 H14 H 0 1 N N N 2.822 -0.837 14.177 -5.116 0.762 2.981 H14 D5U 35 D5U H15 H15 H 0 1 N N N 2.977 0.420 15.450 -5.536 1.369 1.361 H15 D5U 36 D5U H16 H16 H 0 1 N N N 1.700 -0.837 15.580 -5.730 -0.359 1.742 H16 D5U 37 # # 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 D5U C14 C16 DOUB Y N 1 D5U C14 C11 SING Y N 2 D5U C16 C15 SING Y N 3 D5U C9 C10 SING N N 4 D5U C9 C8 SING N N 5 D5U C10 C11 SING N N 6 D5U O2 C8 DOUB N N 7 D5U C11 C12 DOUB Y N 8 D5U C15 C13 DOUB Y N 9 D5U C8 C3 SING N N 10 D5U C12 C13 SING Y N 11 D5U C12 C17 SING N N 12 D5U O1 C7 SING N N 13 D5U O1 C5 SING N N 14 D5U C3 C5 DOUB Y N 15 D5U C3 C1 SING Y N 16 D5U O3 C17 DOUB N N 17 D5U C17 O4 SING N N 18 D5U C5 C6 SING Y N 19 D5U C1 C2 DOUB Y N 20 D5U C6 C4 DOUB Y N 21 D5U C2 C4 SING Y N 22 D5U O4 H1 SING N N 23 D5U C13 H2 SING N N 24 D5U C15 H3 SING N N 25 D5U C16 H4 SING N N 26 D5U C14 H5 SING N N 27 D5U C10 H6 SING N N 28 D5U C10 H7 SING N N 29 D5U C9 H8 SING N N 30 D5U C9 H9 SING N N 31 D5U C1 H10 SING N N 32 D5U C2 H11 SING N N 33 D5U C4 H12 SING N N 34 D5U C6 H13 SING N N 35 D5U C7 H14 SING N N 36 D5U C7 H15 SING N N 37 D5U C7 H16 SING N N 38 # # 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 D5U InChI InChI 1.03 "InChI=1S/C17H16O4/c1-21-16-9-5-4-8-14(16)15(18)11-10-12-6-2-3-7-13(12)17(19)20/h2-9H,10-11H2,1H3,(H,19,20)" D5U InChIKey InChI 1.03 BGYZYPMQNIMFRN-UHFFFAOYSA-N D5U SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1C(=O)CCc2ccccc2C(O)=O" D5U SMILES CACTVS 3.385 "COc1ccccc1C(=O)CCc2ccccc2C(O)=O" D5U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccccc1C(=O)CCc2ccccc2C(=O)O" D5U SMILES "OpenEye OEToolkits" 2.0.7 "COc1ccccc1C(=O)CCc2ccccc2C(=O)O" # _pdbx_chem_comp_identifier.comp_id D5U _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[3-(2-methoxyphenyl)-3-oxidanylidene-propyl]benzoic 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 D5U "Create component" 2019-07-04 PDBJ D5U "Initial release" 2020-04-15 RCSB ##