data_BWW # _chem_comp.id BWW _chem_comp.name "4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 F N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-27 _chem_comp.pdbx_modified_date 2018-11-02 _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 403.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BWW _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 6ETJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BWW F F1 F 0 1 N N N 56.578 42.066 1.960 -1.084 -4.174 0.585 F BWW 1 BWW C13 C1 C 0 1 Y N N 56.952 40.825 2.294 -2.032 -3.219 0.462 C13 BWW 2 BWW C12 C2 C 0 1 Y N N 56.039 40.017 2.946 -1.673 -1.934 0.100 C12 BWW 3 BWW C14 C3 C 0 1 Y N N 58.234 40.364 2.000 -3.361 -3.532 0.694 C14 BWW 4 BWW C15 C4 C 0 1 Y N N 58.647 39.071 2.349 -4.337 -2.561 0.571 C15 BWW 5 BWW C16 C5 C 0 1 Y N N 57.773 38.195 3.005 -3.990 -1.269 0.213 C16 BWW 6 BWW O4 O1 O 0 1 N N N 58.198 36.916 3.334 -4.950 -0.315 0.091 O4 BWW 7 BWW C11 C6 C 0 1 Y N N 56.398 38.731 3.322 -2.650 -0.950 -0.027 C11 BWW 8 BWW C7 C7 C 0 1 Y N N 55.352 37.932 3.999 -2.271 0.431 -0.415 C7 BWW 9 BWW C6 C8 C 0 1 Y N N 54.292 37.488 3.198 -1.238 1.086 0.252 C6 BWW 10 BWW C8 C9 C 0 1 Y N N 55.398 37.642 5.359 -2.943 1.075 -1.452 C8 BWW 11 BWW C9 C10 C 0 1 Y N N 54.364 36.887 5.901 -2.585 2.359 -1.809 C9 BWW 12 BWW C10 C11 C 0 1 Y N N 53.303 36.436 5.094 -1.563 3.007 -1.140 C10 BWW 13 BWW C5 C12 C 0 1 Y N N 53.243 36.728 3.717 -0.889 2.370 -0.113 C5 BWW 14 BWW S S1 S 0 1 N N N 52.047 36.229 2.727 0.417 3.200 0.729 S BWW 15 BWW O2 O2 O 0 1 N N N 52.648 35.556 1.606 0.206 4.590 0.526 O2 BWW 16 BWW O3 O3 O 0 1 N N N 51.177 35.339 3.471 0.504 2.607 2.018 O3 BWW 17 BWW N N1 N 0 1 N N N 51.169 37.463 2.184 1.825 2.822 -0.055 N BWW 18 BWW C4 C13 C 0 1 Y N N 50.336 38.210 2.949 2.289 1.511 -0.058 C4 BWW 19 BWW C3 C14 C 0 1 Y N N 49.240 38.771 2.299 2.871 0.978 1.091 C3 BWW 20 BWW C2 C15 C 0 1 Y N N 48.301 39.590 2.951 3.330 -0.307 1.100 C2 BWW 21 BWW C17 C16 C 0 1 Y N N 50.539 38.471 4.313 2.166 0.735 -1.204 C17 BWW 22 BWW C18 C17 C 0 1 Y N N 49.630 39.297 5.001 2.627 -0.569 -1.207 C18 BWW 23 BWW O5 O4 O 0 1 N N N 49.737 39.624 6.316 2.510 -1.332 -2.322 O5 BWW 24 BWW C1 C18 C 0 1 Y N N 48.464 39.872 4.304 3.219 -1.100 -0.048 C1 BWW 25 BWW C C19 C 0 1 N N N 47.526 40.756 5.083 3.714 -2.484 -0.039 C BWW 26 BWW O1 O5 O 0 1 N N N 47.654 40.892 6.286 4.275 -2.993 1.076 O1 BWW 27 BWW O O6 O 0 1 N N N 46.582 41.460 4.472 3.616 -3.171 -1.038 O BWW 28 BWW H1 H1 H 0 1 N N N 55.048 40.387 3.162 -0.636 -1.694 -0.084 H1 BWW 29 BWW H2 H2 H 0 1 N N N 58.926 41.019 1.491 -3.636 -4.538 0.973 H2 BWW 30 BWW H3 H3 H 0 1 N N N 59.649 38.747 2.110 -5.372 -2.811 0.753 H3 BWW 31 BWW H4 H4 H 0 1 N N N 57.494 36.451 3.771 -5.128 0.171 0.908 H4 BWW 32 BWW H5 H5 H 0 1 N N N 54.286 37.741 2.148 -0.711 0.590 1.054 H5 BWW 33 BWW H6 H6 H 0 1 N N N 56.213 37.993 5.975 -3.741 0.570 -1.976 H6 BWW 34 BWW H7 H7 H 0 1 N N N 54.375 36.644 6.953 -3.105 2.860 -2.613 H7 BWW 35 BWW H8 H8 H 0 1 N N N 52.514 35.851 5.542 -1.286 4.012 -1.423 H8 BWW 36 BWW H9 H9 H 0 1 N N N 51.826 38.108 1.793 2.326 3.514 -0.513 H9 BWW 37 BWW H10 H10 H 0 1 N N N 49.105 38.568 1.247 2.960 1.586 1.980 H10 BWW 38 BWW H11 H11 H 0 1 N N N 47.461 39.996 2.407 3.780 -0.713 1.994 H11 BWW 39 BWW H12 H12 H 0 1 N N N 51.385 38.042 4.830 1.710 1.149 -2.091 H12 BWW 40 BWW H13 H13 H 0 1 N N N 50.511 39.213 6.683 3.266 -1.273 -2.921 H13 BWW 41 BWW H14 H14 H 0 1 N N N 47.015 41.519 6.604 4.586 -3.907 1.033 H14 BWW 42 # 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 BWW O2 S DOUB N N 1 BWW F C13 SING N N 2 BWW C14 C13 DOUB Y N 3 BWW C14 C15 SING Y N 4 BWW N S SING N N 5 BWW N C4 SING N N 6 BWW C13 C12 SING Y N 7 BWW C3 C4 DOUB Y N 8 BWW C3 C2 SING Y N 9 BWW C15 C16 DOUB Y N 10 BWW S O3 DOUB N N 11 BWW S C5 SING N N 12 BWW C12 C11 DOUB Y N 13 BWW C4 C17 SING Y N 14 BWW C2 C1 DOUB Y N 15 BWW C16 C11 SING Y N 16 BWW C16 O4 SING N N 17 BWW C6 C5 DOUB Y N 18 BWW C6 C7 SING Y N 19 BWW C11 C7 SING N N 20 BWW C5 C10 SING Y N 21 BWW C7 C8 DOUB Y N 22 BWW C1 C18 SING Y N 23 BWW C1 C SING N N 24 BWW C17 C18 DOUB Y N 25 BWW O C DOUB N N 26 BWW C18 O5 SING N N 27 BWW C O1 SING N N 28 BWW C10 C9 DOUB Y N 29 BWW C8 C9 SING Y N 30 BWW C12 H1 SING N N 31 BWW C14 H2 SING N N 32 BWW C15 H3 SING N N 33 BWW O4 H4 SING N N 34 BWW C6 H5 SING N N 35 BWW C8 H6 SING N N 36 BWW C9 H7 SING N N 37 BWW C10 H8 SING N N 38 BWW N H9 SING N N 39 BWW C3 H10 SING N N 40 BWW C2 H11 SING N N 41 BWW C17 H12 SING N N 42 BWW O5 H13 SING N N 43 BWW O1 H14 SING N N 44 # 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 BWW InChI InChI 1.03 "InChI=1S/C19H14FNO6S/c20-12-4-7-17(22)16(9-12)11-2-1-3-14(8-11)28(26,27)21-13-5-6-15(19(24)25)18(23)10-13/h1-10,21-23H,(H,24,25)" BWW InChIKey InChI 1.03 DDVUKRHRMBDQTD-UHFFFAOYSA-N BWW SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O" BWW SMILES CACTVS 3.385 "OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O" BWW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O)c3cc(ccc3O)F" BWW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O)c3cc(ccc3O)F" # 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 BWW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-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 BWW "Create component" 2017-10-27 EBI BWW "Initial release" 2018-11-07 RCSB #