data_S1C # _chem_comp.id S1C _chem_comp.name "3-(4-acetamidophenyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N O3" _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 255.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S1C _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 5QAQ _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 S1C N N1 N 0 1 N N N 96.257 236.438 -4.224 4.347 -0.330 -0.366 N S1C 1 S1C C C1 C 0 1 N N N 97.003 238.179 -2.735 6.468 0.830 0.158 C S1C 2 S1C O O1 O 0 1 N N N 98.479 236.889 -4.101 4.307 1.638 0.658 O S1C 3 S1C C1 C2 C 0 1 N N N 97.327 237.119 -3.746 4.963 0.743 0.168 C1 S1C 4 S1C C10 C3 C 0 1 Y N N 95.626 230.792 -9.742 -3.223 -2.217 0.261 C10 S1C 5 S1C C11 C4 C 0 1 Y N N 95.906 229.559 -9.184 -4.030 -1.100 0.196 C11 S1C 6 S1C C12 C5 C 0 1 Y N N 96.283 229.465 -7.851 -3.462 0.166 0.032 C12 S1C 7 S1C C13 C6 C 0 1 Y N N 96.374 230.623 -7.083 -2.078 0.298 -0.064 C13 S1C 8 S1C C14 C7 C 0 1 N N N 96.571 228.140 -7.240 -4.327 1.362 -0.038 C14 S1C 9 S1C C2 C8 C 0 1 Y N N 96.246 235.342 -5.116 2.957 -0.455 -0.276 C2 S1C 10 S1C C3 C9 C 0 1 Y N N 97.341 234.495 -5.215 2.153 0.677 -0.344 C3 S1C 11 S1C C4 C10 C 0 1 Y N N 97.293 233.388 -6.043 0.782 0.556 -0.255 C4 S1C 12 S1C C5 C11 C 0 1 Y N N 96.158 233.096 -6.795 0.203 -0.702 -0.098 C5 S1C 13 S1C C6 C12 C 0 1 Y N N 95.074 233.967 -6.700 1.012 -1.836 -0.031 C6 S1C 14 S1C C7 C13 C 0 1 Y N N 95.114 235.075 -5.874 2.381 -1.711 -0.125 C7 S1C 15 S1C C8 C14 C 0 1 Y N N 96.087 231.873 -7.632 -1.271 -0.834 0.003 C8 S1C 16 S1C C9 C15 C 0 1 Y N N 95.714 231.940 -8.974 -1.850 -2.092 0.166 C9 S1C 17 S1C O1 O2 O 0 1 N N N 96.912 228.031 -6.069 -5.665 1.233 0.055 O1 S1C 18 S1C O2 O3 O 0 1 N N N 96.431 227.125 -8.047 -3.831 2.462 -0.180 O2 S1C 19 S1C H3 H1 H 0 1 N N N 95.362 236.751 -3.905 4.867 -1.014 -0.817 H3 S1C 20 S1C H1 H2 H 0 1 N N N 97.932 238.667 -2.404 6.880 -0.059 -0.319 H1 S1C 21 S1C H2 H3 H 0 1 N N N 96.337 238.927 -3.189 6.776 1.716 -0.397 H2 S1C 22 S1C H H4 H 0 1 N N N 96.502 237.720 -1.870 6.835 0.896 1.182 H S1C 23 S1C H9 H5 H 0 1 N N N 95.338 230.860 -10.781 -3.666 -3.194 0.392 H9 S1C 24 S1C H10 H6 H 0 1 N N N 95.831 228.666 -9.787 -5.103 -1.204 0.270 H10 S1C 25 S1C H11 H7 H 0 1 N N N 96.671 230.552 -6.047 -1.633 1.274 -0.191 H11 S1C 26 S1C H4 H8 H 0 1 N N N 98.234 234.701 -4.643 2.602 1.651 -0.466 H4 S1C 27 S1C H5 H9 H 0 1 N N N 98.153 232.737 -6.108 0.158 1.436 -0.307 H5 S1C 28 S1C H6 H10 H 0 1 N N N 94.186 233.773 -7.283 0.565 -2.811 0.091 H6 S1C 29 S1C H7 H11 H 0 1 N N N 94.261 235.735 -5.818 3.008 -2.589 -0.073 H7 S1C 30 S1C H8 H12 H 0 1 N N N 95.491 232.898 -9.419 -1.224 -2.970 0.219 H8 S1C 31 S1C H12 H13 H 0 1 N N N 97.050 227.114 -5.863 -6.189 2.044 0.003 H12 S1C 32 # 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 S1C C10 C11 DOUB Y N 1 S1C C10 C9 SING Y N 2 S1C C11 C12 SING Y N 3 S1C C9 C8 DOUB Y N 4 S1C O2 C14 DOUB N N 5 S1C C12 C14 SING N N 6 S1C C12 C13 DOUB Y N 7 S1C C8 C13 SING Y N 8 S1C C8 C5 SING N N 9 S1C C14 O1 SING N N 10 S1C C5 C6 DOUB Y N 11 S1C C5 C4 SING Y N 12 S1C C6 C7 SING Y N 13 S1C C4 C3 DOUB Y N 14 S1C C7 C2 DOUB Y N 15 S1C C3 C2 SING Y N 16 S1C C2 N SING N N 17 S1C N C1 SING N N 18 S1C O C1 DOUB N N 19 S1C C1 C SING N N 20 S1C N H3 SING N N 21 S1C C H1 SING N N 22 S1C C H2 SING N N 23 S1C C H SING N N 24 S1C C10 H9 SING N N 25 S1C C11 H10 SING N N 26 S1C C13 H11 SING N N 27 S1C C3 H4 SING N N 28 S1C C4 H5 SING N N 29 S1C C6 H6 SING N N 30 S1C C7 H7 SING N N 31 S1C C9 H8 SING N N 32 S1C O1 H12 SING N N 33 # 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 S1C InChI InChI 1.03 "InChI=1S/C15H13NO3/c1-10(17)16-14-7-5-11(6-8-14)12-3-2-4-13(9-12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)" S1C InChIKey InChI 1.03 ZIZLPMUXPKXCNP-UHFFFAOYSA-N S1C SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O" S1C SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O" S1C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)c2cccc(c2)C(=O)O" S1C SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)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 S1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-acetamidophenyl)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 S1C "Create component" 2017-07-27 RCSB S1C "Initial release" 2018-01-10 RCSB #