data_GA6 # _chem_comp.id GA6 _chem_comp.name "3-[4-(methylsulfonylamino)phenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 N O4 S" _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 291.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GA6 _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 5QAM _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 GA6 N N1 N 0 1 N N N 100.453 246.854 5.299 3.667 0.549 -0.672 N GA6 1 GA6 C C1 C 0 1 N N N 102.717 248.130 6.090 4.238 -0.197 1.907 C GA6 2 GA6 O O1 O 0 1 N N N 95.451 255.631 4.993 -4.399 -2.508 -0.148 O GA6 3 GA6 C1 C2 C 0 1 Y N N 99.508 247.923 5.349 2.282 0.627 -0.517 C1 GA6 4 GA6 C10 C3 C 0 1 Y N N 94.645 253.056 5.467 -4.695 1.042 0.266 C10 GA6 5 GA6 C11 C4 C 0 1 Y N N 95.994 253.376 5.375 -4.094 -0.203 0.068 C11 GA6 6 GA6 C12 C5 C 0 1 N N N 96.425 254.780 5.142 -4.923 -1.426 0.024 C12 GA6 7 GA6 C13 C6 C 0 1 Y N N 96.941 252.358 5.448 -2.711 -0.289 -0.087 C13 GA6 8 GA6 C2 C7 C 0 1 Y N N 98.318 247.817 4.645 1.674 1.862 -0.320 C2 GA6 9 GA6 C3 C8 C 0 1 Y N N 97.361 248.809 4.743 0.307 1.942 -0.167 C3 GA6 10 GA6 C4 C9 C 0 1 Y N N 99.724 249.038 6.150 1.512 -0.529 -0.566 C4 GA6 11 GA6 C5 C10 C 0 1 Y N N 98.764 250.030 6.238 0.144 -0.453 -0.413 C5 GA6 12 GA6 C6 C11 C 0 1 Y N N 97.565 249.938 5.535 -0.467 0.783 -0.209 C6 GA6 13 GA6 C7 C12 C 0 1 Y N N 96.556 251.024 5.587 -1.939 0.867 -0.044 C7 GA6 14 GA6 C8 C13 C 0 1 Y N N 95.195 250.734 5.690 -2.551 2.104 0.153 C8 GA6 15 GA6 C9 C14 C 0 1 Y N N 94.251 251.742 5.630 -3.921 2.185 0.307 C9 GA6 16 GA6 O1 O2 O 0 1 N N N 97.606 255.097 5.116 -6.258 -1.340 0.174 O1 GA6 17 GA6 O2 O3 O 0 1 N N N 101.474 246.327 7.468 3.906 -1.823 -0.183 O2 GA6 18 GA6 O3 O4 O 0 1 N N N 102.595 245.644 5.384 5.882 -0.335 -0.190 O3 GA6 19 GA6 S S1 S 0 1 N N N 101.841 246.614 6.115 4.530 -0.593 0.161 S GA6 20 GA6 H1 H2 H 0 1 N N N 103.667 248.014 6.633 3.184 -0.344 2.141 H1 GA6 21 GA6 H H3 H 0 1 N N N 102.923 248.417 5.048 4.844 -0.850 2.534 H GA6 22 GA6 H2 H4 H 0 1 N N N 102.112 248.911 6.573 4.510 0.842 2.094 H2 GA6 23 GA6 H10 H5 H 0 1 N N N 93.902 253.837 5.411 -5.766 1.112 0.382 H10 GA6 24 GA6 H12 H6 H 0 1 N N N 97.991 252.605 5.396 -2.242 -1.250 -0.240 H12 GA6 25 GA6 H4 H7 H 0 1 N N N 98.139 246.956 4.018 2.274 2.760 -0.287 H4 GA6 26 GA6 H5 H8 H 0 1 N N N 96.436 248.708 4.195 -0.165 2.901 -0.013 H5 GA6 27 GA6 H6 H9 H 0 1 N N N 100.645 249.130 6.706 1.985 -1.486 -0.724 H6 GA6 28 GA6 H7 H10 H 0 1 N N N 98.947 250.891 6.863 -0.455 -1.352 -0.452 H7 GA6 29 GA6 H8 H11 H 0 1 N N N 94.875 249.710 5.818 -1.951 3.002 0.187 H8 GA6 30 GA6 H9 H12 H 0 1 N N N 93.201 251.501 5.711 -4.389 3.146 0.460 H9 GA6 31 GA6 H11 H13 H 0 1 N N N 97.680 256.033 4.974 -6.758 -2.167 0.138 H11 GA6 32 GA6 H3 H16 H 0 1 N N N 99.908 246.043 5.511 4.123 1.161 -1.271 H3 GA6 33 # 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 GA6 N C1 SING N N 1 GA6 N S SING N N 2 GA6 C S SING N N 3 GA6 O C12 DOUB N N 4 GA6 C1 C2 DOUB Y N 5 GA6 C1 C4 SING Y N 6 GA6 C10 C11 DOUB Y N 7 GA6 C10 C9 SING Y N 8 GA6 C11 C12 SING N N 9 GA6 C11 C13 SING Y N 10 GA6 C12 O1 SING N N 11 GA6 C13 C7 DOUB Y N 12 GA6 C2 C3 SING Y N 13 GA6 C3 C6 DOUB Y N 14 GA6 C4 C5 DOUB Y N 15 GA6 C5 C6 SING Y N 16 GA6 C6 C7 SING N N 17 GA6 C7 C8 SING Y N 18 GA6 C8 C9 DOUB Y N 19 GA6 O2 S DOUB N N 20 GA6 O3 S DOUB N N 21 GA6 N H3 SING N N 22 GA6 C H1 SING N N 23 GA6 C H SING N N 24 GA6 C H2 SING N N 25 GA6 C10 H10 SING N N 26 GA6 C13 H12 SING N N 27 GA6 C2 H4 SING N N 28 GA6 C3 H5 SING N N 29 GA6 C4 H6 SING N N 30 GA6 C5 H7 SING N N 31 GA6 C8 H8 SING N N 32 GA6 C9 H9 SING N N 33 GA6 O1 H11 SING N N 34 # 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 GA6 InChI InChI 1.03 "InChI=1S/C14H13NO4S/c1-20(18,19)15-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(16)17/h2-9,15H,1H3,(H,16,17)" GA6 InChIKey InChI 1.03 DYJLEZXYMJHNOA-UHFFFAOYSA-N GA6 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O" GA6 SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O" GA6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(=O)O" GA6 SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=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 GA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[4-(methylsulfonylamino)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 GA6 "Create component" 2017-07-27 RCSB GA6 "Initial release" 2018-01-10 RCSB #