data_AV7 # _chem_comp.id AV7 _chem_comp.name "3-(3-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 AV7 _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 5QAP _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 AV7 C10 C1 C 0 1 Y N N 90.722 233.178 -4.130 -1.625 2.217 0.239 C10 AV7 1 AV7 C13 C2 C 0 1 Y N N 96.359 233.871 -6.505 2.409 -2.404 0.014 C13 AV7 2 AV7 C11 C3 C 0 1 Y N N 91.877 232.843 -4.813 -0.382 1.620 0.167 C11 AV7 3 AV7 C12 C4 C 0 1 Y N N 95.128 234.271 -6.010 1.167 -1.803 0.087 C12 AV7 4 AV7 N N1 N 0 1 N N N 91.402 236.679 -3.219 -3.826 -0.729 0.382 N AV7 5 AV7 C C5 C 0 1 N N N 96.221 230.149 -5.877 4.683 0.584 -0.132 C AV7 6 AV7 O O1 O 0 1 N N N 97.395 229.853 -6.347 4.600 1.796 -0.131 O AV7 7 AV7 C1 C6 C 0 1 Y N N 95.848 231.586 -5.959 3.459 -0.240 -0.056 C1 AV7 8 AV7 C14 C7 C 0 1 Y N N 96.719 232.534 -6.483 3.552 -1.634 -0.057 C14 AV7 9 AV7 C2 C8 C 0 1 Y N N 94.612 231.996 -5.477 2.208 0.371 0.017 C2 AV7 10 AV7 C3 C9 C 0 1 Y N N 94.235 233.336 -5.488 1.061 -0.412 0.088 C3 AV7 11 AV7 C4 C10 C 0 1 Y N N 92.933 233.746 -4.909 -0.275 0.231 0.166 C4 AV7 12 AV7 C5 C11 C 0 1 Y N N 92.774 235.010 -4.344 -1.423 -0.553 0.237 C5 AV7 13 AV7 C6 C12 C 0 1 Y N N 91.606 235.357 -3.678 -2.668 0.054 0.310 C6 AV7 14 AV7 C7 C13 C 0 1 N N N 90.320 237.178 -2.573 -4.957 -0.317 -0.223 C7 AV7 15 AV7 C8 C14 C 0 1 N N N 90.023 238.619 -2.861 -6.173 -1.207 -0.234 C8 AV7 16 AV7 C9 C15 C 0 1 Y N N 90.589 234.424 -3.546 -2.766 1.441 0.310 C9 AV7 17 AV7 O1 O2 O 0 1 N N N 89.605 236.502 -1.842 -4.996 0.770 -0.760 O1 AV7 18 AV7 O2 O3 O 0 1 N N N 95.462 229.324 -5.377 5.890 -0.009 -0.203 O2 AV7 19 AV7 H8 H1 H 0 1 N N N 89.918 232.461 -4.052 -1.705 3.294 0.244 H8 AV7 20 AV7 H11 H2 H 0 1 N N N 97.040 234.605 -6.910 2.485 -3.481 0.018 H11 AV7 21 AV7 H9 H3 H 0 1 N N N 91.961 231.871 -5.277 0.508 2.230 0.111 H9 AV7 22 AV7 H10 H4 H 0 1 N N N 94.858 235.316 -6.029 0.276 -2.411 0.142 H10 AV7 23 AV7 H3 H5 H 0 1 N N N 92.146 237.324 -3.392 -3.813 -1.568 0.869 H3 AV7 24 AV7 H12 H6 H 0 1 N N N 97.678 232.227 -6.874 4.520 -2.110 -0.113 H12 AV7 25 AV7 H1 H7 H 0 1 N N N 93.928 231.258 -5.085 2.130 1.448 0.018 H1 AV7 26 AV7 H2 H8 H 0 1 N N N 93.573 235.732 -4.426 -1.345 -1.630 0.236 H2 AV7 27 AV7 H5 H9 H 0 1 N N N 89.109 238.919 -2.327 -5.949 -2.135 0.292 H5 AV7 28 AV7 H4 H10 H 0 1 N N N 90.866 239.241 -2.525 -7.000 -0.699 0.262 H4 AV7 29 AV7 H6 H11 H 0 1 N N N 89.876 238.754 -3.943 -6.449 -1.432 -1.264 H6 AV7 30 AV7 H7 H12 H 0 1 N N N 89.697 234.670 -2.989 -3.735 1.912 0.371 H7 AV7 31 AV7 H13 H13 H 0 1 N N N 95.870 228.466 -5.395 6.662 0.572 -0.251 H13 AV7 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 AV7 C13 C14 DOUB Y N 1 AV7 C13 C12 SING Y N 2 AV7 C14 C1 SING Y N 3 AV7 O C DOUB N N 4 AV7 C12 C3 DOUB Y N 5 AV7 C1 C SING N N 6 AV7 C1 C2 DOUB Y N 7 AV7 C O2 SING N N 8 AV7 C3 C2 SING Y N 9 AV7 C3 C4 SING N N 10 AV7 C4 C11 DOUB Y N 11 AV7 C4 C5 SING Y N 12 AV7 C11 C10 SING Y N 13 AV7 C5 C6 DOUB Y N 14 AV7 C10 C9 DOUB Y N 15 AV7 C6 C9 SING Y N 16 AV7 C6 N SING N N 17 AV7 N C7 SING N N 18 AV7 C8 C7 SING N N 19 AV7 C7 O1 DOUB N N 20 AV7 C10 H8 SING N N 21 AV7 C13 H11 SING N N 22 AV7 C11 H9 SING N N 23 AV7 C12 H10 SING N N 24 AV7 N H3 SING N N 25 AV7 C14 H12 SING N N 26 AV7 C2 H1 SING N N 27 AV7 C5 H2 SING N N 28 AV7 C8 H5 SING N N 29 AV7 C8 H4 SING N N 30 AV7 C8 H6 SING N N 31 AV7 C9 H7 SING N N 32 AV7 O2 H13 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 AV7 InChI InChI 1.03 "InChI=1S/C15H13NO3/c1-10(17)16-14-7-3-5-12(9-14)11-4-2-6-13(8-11)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)" AV7 InChIKey InChI 1.03 PKQLIAIJVCDASV-UHFFFAOYSA-N AV7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cccc(c1)c2cccc(c2)C(O)=O" AV7 SMILES CACTVS 3.385 "CC(=O)Nc1cccc(c1)c2cccc(c2)C(O)=O" AV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cccc(c1)c2cccc(c2)C(=O)O" AV7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cccc(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 AV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-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 AV7 "Create component" 2017-07-27 RCSB AV7 "Initial release" 2018-01-10 RCSB #