data_SQP # _chem_comp.id SQP _chem_comp.name "2-(4-aminophenyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 213.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SQP _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 5R9F _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 SQP C4 C1 C 0 1 Y N N 45.654 126.068 23.674 0.888 0.738 -0.074 C4 SQP 1 SQP C5 C2 C 0 1 Y N N 44.634 125.120 23.545 1.419 2.017 -0.221 C5 SQP 2 SQP C6 C3 C 0 1 Y N N 46.178 126.681 22.430 -0.579 0.537 -0.064 C6 SQP 3 SQP C7 C4 C 0 1 Y N N 46.361 128.066 22.328 -1.368 1.192 0.883 C7 SQP 4 SQP C8 C5 C 0 1 Y N N 46.841 128.647 21.148 -2.733 1.003 0.890 C8 SQP 5 SQP C10 C6 C 0 1 Y N N 46.960 126.424 20.131 -2.541 -0.488 -0.994 C10 SQP 6 SQP N N1 N 0 1 N N N 47.633 128.419 18.858 -4.706 -0.028 -0.036 N SQP 7 SQP C C7 C 0 1 Y N N 44.109 124.473 24.667 2.787 2.199 -0.235 C SQP 8 SQP O O1 O 0 1 N N N 48.432 127.020 24.869 0.011 -1.885 0.349 O SQP 9 SQP C1 C8 C 0 1 Y N N 44.594 124.780 25.931 3.641 1.116 -0.104 C1 SQP 10 SQP C11 C9 C 0 1 Y N N 46.485 125.860 21.318 -1.176 -0.303 -1.005 C11 SQP 11 SQP C12 C10 C 0 1 N N N 47.286 127.368 25.224 1.207 -1.723 0.216 C12 SQP 12 SQP C2 C11 C 0 1 Y N N 45.606 125.726 26.066 3.135 -0.159 0.042 C2 SQP 13 SQP C3 C12 C 0 1 Y N N 46.149 126.372 24.956 1.754 -0.363 0.059 C3 SQP 14 SQP C9 C13 C 0 1 Y N N 47.144 127.831 20.042 -3.325 0.161 -0.045 C9 SQP 15 SQP O1 O2 O 0 1 N N N 46.979 128.450 25.770 2.035 -2.787 0.212 O1 SQP 16 SQP H1 H1 H 0 1 N N N 44.247 124.885 22.565 0.760 2.866 -0.324 H1 SQP 17 SQP H2 H2 H 0 1 N N N 46.128 128.696 23.174 -0.909 1.846 1.610 H2 SQP 18 SQP H3 H3 H 0 1 N N N 46.978 129.717 21.087 -3.344 1.510 1.623 H3 SQP 19 SQP H4 H4 H 0 1 N N N 47.187 125.793 19.284 -3.004 -1.138 -1.722 H4 SQP 20 SQP H5 H5 H 0 1 N N N 47.697 129.410 18.979 -5.120 -0.612 -0.691 H5 SQP 21 SQP H6 H6 H 0 1 N N N 48.539 128.050 18.652 -5.253 0.424 0.625 H6 SQP 22 SQP H7 H7 H 0 1 N N N 43.328 123.736 24.551 3.194 3.193 -0.350 H7 SQP 23 SQP H8 H8 H 0 1 N N N 44.189 124.288 26.803 4.709 1.271 -0.117 H8 SQP 24 SQP H9 H9 H 0 1 N N N 46.351 124.791 21.388 -0.568 -0.807 -1.742 H9 SQP 25 SQP H10 H10 H 0 1 N N N 45.979 125.965 27.051 3.807 -0.998 0.143 H10 SQP 26 SQP H11 H11 H 0 1 N N N 47.758 128.982 25.879 1.630 -3.658 0.318 H11 SQP 27 # # 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 SQP N C9 SING N N 1 SQP C9 C10 DOUB Y N 2 SQP C9 C8 SING Y N 3 SQP C10 C11 SING Y N 4 SQP C8 C7 DOUB Y N 5 SQP C11 C6 DOUB Y N 6 SQP C7 C6 SING Y N 7 SQP C6 C4 SING N N 8 SQP C5 C4 DOUB Y N 9 SQP C5 C SING Y N 10 SQP C4 C3 SING Y N 11 SQP C C1 DOUB Y N 12 SQP O C12 DOUB N N 13 SQP C3 C12 SING N N 14 SQP C3 C2 DOUB Y N 15 SQP C12 O1 SING N N 16 SQP C1 C2 SING Y N 17 SQP C5 H1 SING N N 18 SQP C7 H2 SING N N 19 SQP C8 H3 SING N N 20 SQP C10 H4 SING N N 21 SQP N H5 SING N N 22 SQP N H6 SING N N 23 SQP C H7 SING N N 24 SQP C1 H8 SING N N 25 SQP C11 H9 SING N N 26 SQP C2 H10 SING N N 27 SQP O1 H11 SING N N 28 # # 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 SQP InChI InChI 1.03 "InChI=1S/C13H11NO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,14H2,(H,15,16)" SQP InChIKey InChI 1.03 DHTPJFVSTBGVFV-UHFFFAOYSA-N SQP SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)c2ccccc2C(O)=O" SQP SMILES CACTVS 3.385 "Nc1ccc(cc1)c2ccccc2C(O)=O" SQP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccc(cc2)N)C(=O)O" SQP SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)c2ccc(cc2)N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id SQP _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 "2-(4-aminophenyl)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 SQP "Create component" 2020-03-11 RCSB SQP "Initial release" 2020-07-22 RCSB ##