data_8ZU # _chem_comp.id 8ZU _chem_comp.name "4-propylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-15 _chem_comp.pdbx_modified_date 2019-02-22 _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 164.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZU _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 5YQA _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 8ZU C1 C1 C 0 1 N N N 16.084 8.875 22.524 -2.947 0.049 0.164 C1 8ZU 1 8ZU C2 C2 C 0 1 Y N N 16.178 7.496 21.953 -1.484 0.035 -0.045 C2 8ZU 2 8ZU C3 C3 C 0 1 Y N N 17.192 6.645 22.379 -0.776 1.236 -0.130 C3 8ZU 3 8ZU C4 C4 C 0 1 Y N N 17.292 5.362 21.846 0.589 1.216 -0.325 C4 8ZU 4 8ZU C5 C5 C 0 1 Y N N 16.360 4.943 20.899 1.257 0.009 -0.437 C5 8ZU 5 8ZU C6 C6 C 0 1 Y N N 15.335 5.792 20.480 0.562 -1.184 -0.355 C6 8ZU 6 8ZU C7 C7 C 0 1 Y N N 15.236 7.073 21.017 -0.803 -1.179 -0.154 C7 8ZU 7 8ZU C8 C8 C 0 1 N N N 16.474 3.564 20.311 2.749 -0.005 -0.651 C8 8ZU 8 8ZU C9 C9 C 0 1 N N N 16.180 2.475 21.320 3.458 -0.030 0.705 C9 8ZU 9 8ZU C10 C10 C 0 1 N N N 16.404 1.125 20.661 4.972 -0.044 0.488 C10 8ZU 10 8ZU O1 O1 O 0 1 N N N 15.137 9.617 22.186 -3.536 1.107 0.258 O1 8ZU 11 8ZU O2 O2 O 0 1 N N N 16.964 9.228 23.333 -3.626 -1.111 0.245 O2 8ZU 12 8ZU H1 H1 H 0 1 N N N 17.901 6.978 23.122 -1.297 2.178 -0.043 H1 8ZU 13 8ZU H2 H2 H 0 1 N N N 18.083 4.699 22.163 1.138 2.144 -0.391 H2 8ZU 14 8ZU H3 H3 H 0 1 N N N 14.621 5.457 19.742 1.089 -2.122 -0.444 H3 8ZU 15 8ZU H4 H4 H 0 1 N N N 14.437 7.732 20.711 -1.344 -2.111 -0.089 H4 8ZU 16 8ZU H5 H5 H 0 1 N N N 15.760 3.476 19.479 3.026 -0.891 -1.222 H5 8ZU 17 8ZU H6 H6 H 0 1 N N N 17.497 3.426 19.932 3.046 0.888 -1.200 H6 8ZU 18 8ZU H7 H7 H 0 1 N N N 16.852 2.581 22.185 3.181 0.857 1.276 H7 8ZU 19 8ZU H8 H8 H 0 1 N N N 15.135 2.554 21.656 3.161 -0.923 1.254 H8 8ZU 20 8ZU H9 H9 H 0 1 N N N 16.193 0.324 21.385 5.249 -0.931 -0.083 H9 8ZU 21 8ZU H10 H10 H 0 1 N N N 15.732 1.023 19.796 5.269 0.849 -0.061 H10 8ZU 22 8ZU H11 H11 H 0 1 N N N 17.449 1.050 20.325 5.477 -0.062 1.454 H11 8ZU 23 8ZU H12 H12 H 0 1 N N N 16.788 10.115 23.626 -4.582 -1.051 0.382 H12 8ZU 24 # # 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 8ZU C8 C5 SING N N 1 8ZU C8 C9 SING N N 2 8ZU C6 C5 DOUB Y N 3 8ZU C6 C7 SING Y N 4 8ZU C10 C9 SING N N 5 8ZU C5 C4 SING Y N 6 8ZU C7 C2 DOUB Y N 7 8ZU C4 C3 DOUB Y N 8 8ZU C2 C3 SING Y N 9 8ZU C2 C1 SING N N 10 8ZU O1 C1 DOUB N N 11 8ZU C1 O2 SING N N 12 8ZU C3 H1 SING N N 13 8ZU C4 H2 SING N N 14 8ZU C6 H3 SING N N 15 8ZU C7 H4 SING N N 16 8ZU C8 H5 SING N N 17 8ZU C8 H6 SING N N 18 8ZU C9 H7 SING N N 19 8ZU C9 H8 SING N N 20 8ZU C10 H9 SING N N 21 8ZU C10 H10 SING N N 22 8ZU C10 H11 SING N N 23 8ZU O2 H12 SING N N 24 # # 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 8ZU InChI InChI 1.03 "InChI=1S/C10H12O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3,(H,11,12)" 8ZU InChIKey InChI 1.03 ATZHGRNFEFVDDJ-UHFFFAOYSA-N 8ZU SMILES_CANONICAL CACTVS 3.385 "CCCc1ccc(cc1)C(O)=O" 8ZU SMILES CACTVS 3.385 "CCCc1ccc(cc1)C(O)=O" 8ZU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1ccc(cc1)C(=O)O" 8ZU SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1ccc(cc1)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 8ZU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-propylbenzoic 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 8ZU "Create component" 2017-11-15 RCSB 8ZU "Initial release" 2019-02-27 RCSB ##