data_Z8R # _chem_comp.id Z8R _chem_comp.name "3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 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 305.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z8R _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 5QAO _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 Z8R C2 C1 C 0 1 Y N N 95.934 247.996 5.712 -3.399 -0.343 0.056 C2 Z8R 1 Z8R O2 O1 O 0 1 N N N 97.347 240.192 1.656 5.731 1.051 0.206 O2 Z8R 2 Z8R C4 C2 C 0 1 Y N N 95.041 246.836 7.610 -3.022 2.031 -0.115 C4 Z8R 3 Z8R C5 C3 C 0 1 Y N N 95.038 248.018 8.330 -4.373 2.235 -0.325 C5 Z8R 4 Z8R C7 C4 C 0 1 Y N N 95.571 245.530 5.537 -1.078 0.526 0.301 C7 Z8R 5 Z8R C6 C5 C 0 1 Y N N 95.476 249.190 7.744 -5.243 1.164 -0.345 C6 Z8R 6 Z8R C8 C6 C 0 1 Y N N 96.773 245.083 4.992 -0.205 1.612 0.321 C8 Z8R 7 Z8R C C7 C 0 1 N N N 96.332 250.475 5.757 -5.693 -1.280 -0.178 C Z8R 8 Z8R C1 C8 C 0 1 Y N N 95.919 249.190 6.428 -4.761 -0.133 -0.155 C1 Z8R 9 Z8R C10 C9 C 0 1 Y N N 94.425 244.788 5.262 -0.585 -0.762 0.498 C10 Z8R 10 Z8R C11 C10 C 0 1 Y N N 94.479 243.655 4.473 0.765 -0.956 0.713 C11 Z8R 11 Z8R C12 C11 C 0 1 Y N N 95.676 243.219 3.932 1.627 0.126 0.732 C12 Z8R 12 Z8R C13 C12 C 0 1 N N N 95.699 242.021 3.015 3.100 -0.092 0.966 C13 Z8R 13 Z8R C14 C13 C 0 1 N N N 95.937 240.675 -0.454 6.025 -1.572 0.596 C14 Z8R 14 Z8R C3 C14 C 0 1 Y N N 95.495 246.805 6.292 -2.529 0.741 0.076 C3 Z8R 15 Z8R C9 C15 C 0 1 Y N N 96.823 243.946 4.206 1.143 1.406 0.536 C9 Z8R 16 Z8R N N1 N 0 1 N N N 96.184 242.353 1.666 3.774 -0.296 -0.318 N Z8R 17 Z8R O O2 O 0 1 N N N 96.670 250.422 4.550 -5.273 -2.408 -0.013 O Z8R 18 Z8R O1 O3 O 0 1 N N N 96.315 251.523 6.444 -7.009 -1.075 -0.382 O1 Z8R 19 Z8R O3 O4 O 0 1 N N N 98.074 241.995 0.147 5.710 -0.415 -1.787 O3 Z8R 20 Z8R S S1 S 0 1 N N N 97.016 241.279 0.787 5.424 -0.190 -0.414 S Z8R 21 Z8R H H1 H 0 1 N N N 96.291 247.991 4.693 -3.022 -1.344 0.208 H Z8R 22 Z8R H1 H3 H 0 1 N N N 94.688 245.927 8.074 -2.347 2.874 -0.100 H1 Z8R 23 Z8R H2 H4 H 0 1 N N N 94.692 248.024 9.353 -4.749 3.237 -0.473 H2 Z8R 24 Z8R H3 H5 H 0 1 N N N 95.474 250.109 8.311 -6.298 1.329 -0.509 H3 Z8R 25 Z8R H4 H6 H 0 1 N N N 97.681 245.634 5.187 -0.582 2.612 0.168 H4 Z8R 26 Z8R H6 H7 H 0 1 N N N 93.477 245.104 5.673 -1.257 -1.607 0.484 H6 Z8R 27 Z8R H7 H8 H 0 1 N N N 93.573 243.101 4.275 1.148 -1.954 0.866 H7 Z8R 28 Z8R H9 H9 H 0 1 N N N 96.360 241.257 3.449 3.522 0.781 1.463 H9 Z8R 29 Z8R H8 H10 H 0 1 N N N 94.678 241.619 2.934 3.241 -0.972 1.594 H8 Z8R 30 Z8R H13 H11 H 0 1 N N N 95.667 241.494 -1.137 5.668 -1.456 1.620 H13 Z8R 31 Z8R H11 H12 H 0 1 N N N 96.440 239.877 -1.020 5.653 -2.511 0.186 H11 Z8R 32 Z8R H12 H13 H 0 1 N N N 95.026 240.274 0.015 7.115 -1.579 0.590 H12 Z8R 33 Z8R H5 H14 H 0 1 N N N 97.769 243.620 3.800 1.820 2.247 0.552 H5 Z8R 34 Z8R H15 H16 H 0 1 N N N 96.595 252.257 5.910 -7.579 -1.856 -0.389 H15 Z8R 35 Z8R H10 H18 H 0 1 N N N 95.378 242.597 1.127 3.254 -0.493 -1.113 H10 Z8R 36 # 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 Z8R C2 C1 DOUB Y N 1 Z8R C2 C3 SING Y N 2 Z8R O2 S DOUB N N 3 Z8R C4 C5 SING Y N 4 Z8R C4 C3 DOUB Y N 5 Z8R C5 C6 DOUB Y N 6 Z8R C7 C8 DOUB Y N 7 Z8R C7 C10 SING Y N 8 Z8R C7 C3 SING N N 9 Z8R C6 C1 SING Y N 10 Z8R C8 C9 SING Y N 11 Z8R C C1 SING N N 12 Z8R C O DOUB N N 13 Z8R C O1 SING N N 14 Z8R C10 C11 DOUB Y N 15 Z8R C11 C12 SING Y N 16 Z8R C12 C13 SING N N 17 Z8R C12 C9 DOUB Y N 18 Z8R C13 N SING N N 19 Z8R C14 S SING N N 20 Z8R N S SING N N 21 Z8R O3 S DOUB N N 22 Z8R C2 H SING N N 23 Z8R C4 H1 SING N N 24 Z8R C5 H2 SING N N 25 Z8R C6 H3 SING N N 26 Z8R C8 H4 SING N N 27 Z8R C10 H6 SING N N 28 Z8R C11 H7 SING N N 29 Z8R C13 H9 SING N N 30 Z8R C13 H8 SING N N 31 Z8R C14 H13 SING N N 32 Z8R C14 H11 SING N N 33 Z8R C14 H12 SING N N 34 Z8R C9 H5 SING N N 35 Z8R N H10 SING N N 36 Z8R O1 H15 SING N N 37 # 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 Z8R InChI InChI 1.03 "InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)" Z8R InChIKey InChI 1.03 GDROHHKTEPPNSN-UHFFFAOYSA-N Z8R SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O" Z8R SMILES CACTVS 3.385 "C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O" Z8R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(=O)O" Z8R SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCc1ccc(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 Z8R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[4-(methylsulfonylaminomethyl)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 Z8R "Create component" 2017-07-27 RCSB Z8R "Initial release" 2018-01-10 RCSB #