data_T7O # _chem_comp.id T7O _chem_comp.name "3-[3-(acetyloxymethyl)phenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-27 _chem_comp.pdbx_modified_date 2018-01-05 _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 270.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T7O _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 5QAT _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 T7O C C1 C 0 1 N N N 5.502 43.356 140.367 6.067 -1.253 -1.634 C T7O 1 T7O O O1 O 0 1 N N N 6.892 43.315 138.423 5.909 -0.911 0.692 O T7O 2 T7O C1 C2 C 0 1 N N N 6.225 42.734 139.228 5.375 -0.777 -0.383 C1 T7O 3 T7O C10 C3 C 0 1 Y N N 7.605 36.585 141.992 -1.288 -1.588 0.469 C10 T7O 4 T7O C11 C4 C 0 1 Y N N 7.234 35.748 143.029 -2.421 -2.377 0.460 C11 T7O 5 T7O C12 C5 C 0 1 Y N N 7.474 36.116 144.339 -3.656 -1.819 0.199 C12 T7O 6 T7O C13 C6 C 0 1 Y N N 8.459 38.168 143.576 -2.625 0.350 -0.050 C13 T7O 7 T7O C14 C7 C 0 1 Y N N 8.085 37.331 144.623 -3.766 -0.451 -0.058 C14 T7O 8 T7O C15 C8 C 0 1 N N N 8.330 37.749 146.051 -5.088 0.147 -0.339 C15 T7O 9 T7O C2 C9 C 0 1 N N N 6.939 40.645 138.342 3.556 0.232 0.781 C2 T7O 10 T7O C3 C10 C 0 1 Y N N 8.011 40.040 139.199 2.210 0.847 0.496 C3 T7O 11 T7O C4 C11 C 0 1 Y N N 7.663 39.250 140.287 1.079 0.056 0.488 C4 T7O 12 T7O C5 C12 C 0 1 Y N N 8.626 38.704 141.135 -0.164 0.625 0.224 C5 T7O 13 T7O C6 C13 C 0 1 Y N N 9.966 38.980 140.874 -0.259 1.992 -0.031 C6 T7O 14 T7O C7 C14 C 0 1 Y N N 10.325 39.758 139.788 0.878 2.773 -0.021 C7 T7O 15 T7O C8 C15 C 0 1 Y N N 9.352 40.281 138.955 2.110 2.203 0.248 C8 T7O 16 T7O C9 C16 C 0 1 Y N N 8.226 37.807 142.248 -1.384 -0.220 0.214 C9 T7O 17 T7O O1 O2 O 0 1 N N N 6.067 41.406 139.220 4.164 -0.203 -0.464 O1 T7O 18 T7O O2 O3 O 0 1 N N N 7.786 37.075 146.960 -6.189 -0.629 -0.346 O2 T7O 19 T7O O3 O4 O 0 1 N N N 9.061 38.747 146.246 -5.181 1.337 -0.562 O3 T7O 20 T7O H2 H1 H 0 1 N N N 5.673 44.443 140.361 5.791 -2.289 -1.830 H2 T7O 21 T7O H1 H2 H 0 1 N N N 4.425 43.153 140.272 5.765 -0.631 -2.476 H1 T7O 22 T7O H H3 H 0 1 N N N 5.873 42.932 141.312 7.147 -1.184 -1.500 H T7O 23 T7O H9 H4 H 0 1 N N N 7.411 36.288 140.972 -0.325 -2.030 0.678 H9 T7O 24 T7O H10 H5 H 0 1 N N N 6.755 34.804 142.814 -2.341 -3.436 0.659 H10 T7O 25 T7O H11 H6 H 0 1 N N N 7.186 35.457 145.145 -4.539 -2.442 0.194 H11 T7O 26 T7O H12 H7 H 0 1 N N N 8.937 39.112 143.794 -2.704 1.409 -0.249 H12 T7O 27 T7O H4 H8 H 0 1 N N N 7.388 41.309 137.589 4.199 0.970 1.261 H4 T7O 28 T7O H3 H9 H 0 1 N N N 6.367 39.852 137.837 3.431 -0.625 1.443 H3 T7O 29 T7O H5 H10 H 0 1 N N N 6.619 39.053 140.481 1.158 -1.003 0.686 H5 T7O 30 T7O H6 H11 H 0 1 N N N 10.731 38.583 141.525 -1.220 2.439 -0.237 H6 T7O 31 T7O H7 H12 H 0 1 N N N 11.368 39.958 139.590 0.807 3.833 -0.219 H7 T7O 32 T7O H8 H13 H 0 1 N N N 9.642 40.883 138.106 2.997 2.819 0.259 H8 T7O 33 T7O H13 H14 H 0 1 N N N 8.016 37.440 147.806 -7.032 -0.193 -0.535 H13 T7O 34 # 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 T7O C2 C3 SING N N 1 T7O C2 O1 SING N N 2 T7O O C1 DOUB N N 3 T7O C8 C3 DOUB Y N 4 T7O C8 C7 SING Y N 5 T7O C3 C4 SING Y N 6 T7O O1 C1 SING N N 7 T7O C1 C SING N N 8 T7O C7 C6 DOUB Y N 9 T7O C4 C5 DOUB Y N 10 T7O C6 C5 SING Y N 11 T7O C5 C9 SING N N 12 T7O C10 C9 DOUB Y N 13 T7O C10 C11 SING Y N 14 T7O C9 C13 SING Y N 15 T7O C11 C12 DOUB Y N 16 T7O C13 C14 DOUB Y N 17 T7O C12 C14 SING Y N 18 T7O C14 C15 SING N N 19 T7O C15 O3 DOUB N N 20 T7O C15 O2 SING N N 21 T7O C H2 SING N N 22 T7O C H1 SING N N 23 T7O C H SING N N 24 T7O C10 H9 SING N N 25 T7O C11 H10 SING N N 26 T7O C12 H11 SING N N 27 T7O C13 H12 SING N N 28 T7O C2 H4 SING N N 29 T7O C2 H3 SING N N 30 T7O C4 H5 SING N N 31 T7O C6 H6 SING N N 32 T7O C7 H7 SING N N 33 T7O C8 H8 SING N N 34 T7O O2 H13 SING N N 35 # 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 T7O InChI InChI 1.03 "InChI=1S/C16H14O4/c1-11(17)20-10-12-4-2-5-13(8-12)14-6-3-7-15(9-14)16(18)19/h2-9H,10H2,1H3,(H,18,19)" T7O InChIKey InChI 1.03 BHNLEDGKZQUQLL-UHFFFAOYSA-N T7O SMILES_CANONICAL CACTVS 3.385 "CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O" T7O SMILES CACTVS 3.385 "CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O" T7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)OCc1cccc(c1)c2cccc(c2)C(=O)O" T7O SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)OCc1cccc(c1)c2cccc(c2)C(=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 T7O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-(acetyloxymethyl)phenyl]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 T7O "Create component" 2017-07-27 RCSB T7O "Initial release" 2018-01-10 RCSB #