data_BKW # _chem_comp.id BKW _chem_comp.name "2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-10 _chem_comp.pdbx_modified_date 2018-05-11 _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 382.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BKW _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 6EOX _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 BKW OP3 O1 O 0 1 N N N 2.255 -9.851 5.662 5.177 -2.838 0.534 OP3 BKW 1 BKW CZ C1 C 0 1 N N N 2.119 -10.615 4.673 4.874 -1.532 0.463 CZ BKW 2 BKW OP2 O2 O 0 1 N N N 3.113 -11.120 4.082 5.469 -0.815 -0.307 OP2 BKW 3 BKW C34 C2 C 0 1 N N N 0.730 -11.022 4.231 3.793 -0.959 1.343 C34 BKW 4 BKW C29 C3 C 0 1 Y N N 0.834 -11.946 3.009 3.652 0.516 1.070 C29 BKW 5 BKW C30 C4 C 0 1 Y N N 1.126 -11.318 1.834 4.240 1.435 1.918 C30 BKW 6 BKW C31 C5 C 0 1 Y N N 1.317 -12.061 0.710 4.114 2.789 1.665 C31 BKW 7 BKW C32 C6 C 0 1 Y N N 1.188 -13.457 0.774 3.401 3.222 0.563 C32 BKW 8 BKW C33 C7 C 0 1 Y N N 0.909 -14.115 1.926 2.814 2.303 -0.286 C33 BKW 9 BKW C28 C8 C 0 1 Y N N 0.738 -13.321 3.073 2.939 0.950 -0.032 C28 BKW 10 BKW S1 S1 S 0 1 N N N 0.424 -14.172 4.414 2.196 -0.222 -1.118 S1 BKW 11 BKW OS1 O3 O 0 1 N N N -0.706 -13.600 5.115 2.351 0.294 -2.433 OS1 BKW 12 BKW OS2 O4 O 0 1 N N N 0.143 -15.519 4.051 2.679 -1.499 -0.722 OS2 BKW 13 BKW C1 C9 C 0 1 Y N N 1.725 -14.268 5.301 0.466 -0.220 -0.783 C1 BKW 14 BKW C6 C10 C 0 1 Y N N 1.854 -13.677 6.523 -0.382 0.566 -1.544 C6 BKW 15 BKW C5 C11 C 0 1 Y N N 2.936 -13.856 7.305 -1.738 0.572 -1.286 C5 BKW 16 BKW C4 C12 C 0 1 Y N N 3.987 -14.627 6.851 -2.252 -0.215 -0.258 C4 BKW 17 BKW C3 C13 C 0 1 Y N N 3.864 -15.240 5.586 -1.394 -1.005 0.505 C3 BKW 18 BKW C2 C14 C 0 1 Y N N 2.696 -15.050 4.825 -0.040 -1.007 0.235 C2 BKW 19 BKW C7 C15 C 0 1 Y N N 5.191 -14.896 7.623 -3.709 -0.213 0.024 C7 BKW 20 BKW C12 C16 C 0 1 Y N N 5.167 -15.036 9.025 -4.222 -1.000 1.053 C12 BKW 21 BKW C11 C17 C 0 1 Y N N 6.357 -15.384 9.695 -5.577 -0.996 1.313 C11 BKW 22 BKW C10 C18 C 0 1 Y N N 7.538 -15.569 8.991 -6.429 -0.208 0.551 C10 BKW 23 BKW O13 O5 O 0 1 N N N 8.723 -15.822 9.632 -7.762 -0.205 0.809 O13 BKW 24 BKW C14 C19 C 0 1 N N N 8.969 -17.004 10.410 -8.581 0.628 -0.014 C14 BKW 25 BKW C9 C20 C 0 1 Y N N 7.551 -15.438 7.609 -5.920 0.578 -0.475 C9 BKW 26 BKW C8 C21 C 0 1 Y N N 6.376 -15.108 6.955 -4.566 0.582 -0.735 C8 BKW 27 BKW H1 H1 H 0 1 N N N 3.179 -9.743 5.854 5.877 -3.159 -0.050 H1 BKW 28 BKW H2 H2 H 0 1 N N N 0.152 -10.125 3.965 2.849 -1.460 1.131 H2 BKW 29 BKW H3 H3 H 0 1 N N N 0.225 -11.553 5.051 4.058 -1.111 2.389 H3 BKW 30 BKW H4 H4 H 0 1 N N N 1.205 -10.242 1.796 4.797 1.096 2.779 H4 BKW 31 BKW H5 H5 H 0 1 N N N 1.566 -11.580 -0.224 4.573 3.507 2.328 H5 BKW 32 BKW H6 H6 H 0 1 N N N 1.316 -14.031 -0.132 3.303 4.279 0.365 H6 BKW 33 BKW H7 H7 H 0 1 N N N 0.823 -15.191 1.960 2.257 2.641 -1.147 H7 BKW 34 BKW H8 H8 H 0 1 N N N 1.057 -13.040 6.878 0.018 1.175 -2.341 H8 BKW 35 BKW H9 H9 H 0 1 N N N 2.981 -13.399 8.282 -2.399 1.186 -1.880 H9 BKW 36 BKW H10 H10 H 0 1 N N N 4.665 -15.854 5.203 -1.787 -1.617 1.303 H10 BKW 37 BKW H11 H11 H 0 1 N N N 2.586 -15.532 3.865 0.626 -1.621 0.823 H11 BKW 38 BKW H12 H12 H 0 1 N N N 4.252 -14.879 9.577 -3.560 -1.614 1.646 H12 BKW 39 BKW H13 H13 H 0 1 N N N 6.349 -15.508 10.768 -5.975 -1.606 2.110 H13 BKW 40 BKW H14 H14 H 0 1 N N N 9.990 -16.969 10.818 -8.261 1.665 0.088 H14 BKW 41 BKW H15 H15 H 0 1 N N N 8.245 -17.056 11.237 -8.485 0.319 -1.054 H15 BKW 42 BKW H16 H16 H 0 1 N N N 8.860 -17.893 9.771 -9.622 0.537 0.298 H16 BKW 43 BKW H17 H17 H 0 1 N N N 8.464 -15.591 7.052 -6.585 1.190 -1.066 H17 BKW 44 BKW H18 H18 H 0 1 N N N 6.390 -15.013 5.879 -4.171 1.193 -1.533 H18 BKW 45 # 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 BKW C31 C32 DOUB Y N 1 BKW C31 C30 SING Y N 2 BKW C32 C33 SING Y N 3 BKW C30 C29 DOUB Y N 4 BKW C33 C28 DOUB Y N 5 BKW C29 C28 SING Y N 6 BKW C29 C34 SING N N 7 BKW C28 S1 SING N N 8 BKW OS2 S1 DOUB N N 9 BKW OP2 CZ DOUB N N 10 BKW C34 CZ SING N N 11 BKW S1 OS1 DOUB N N 12 BKW S1 C1 SING N N 13 BKW CZ OP3 SING N N 14 BKW C2 C1 DOUB Y N 15 BKW C2 C3 SING Y N 16 BKW C1 C6 SING Y N 17 BKW C3 C4 DOUB Y N 18 BKW C6 C5 DOUB Y N 19 BKW C4 C5 SING Y N 20 BKW C4 C7 SING N N 21 BKW C8 C9 DOUB Y N 22 BKW C8 C7 SING Y N 23 BKW C9 C10 SING Y N 24 BKW C7 C12 DOUB Y N 25 BKW C10 O13 SING N N 26 BKW C10 C11 DOUB Y N 27 BKW C12 C11 SING Y N 28 BKW O13 C14 SING N N 29 BKW OP3 H1 SING N N 30 BKW C34 H2 SING N N 31 BKW C34 H3 SING N N 32 BKW C30 H4 SING N N 33 BKW C31 H5 SING N N 34 BKW C32 H6 SING N N 35 BKW C33 H7 SING N N 36 BKW C6 H8 SING N N 37 BKW C5 H9 SING N N 38 BKW C3 H10 SING N N 39 BKW C2 H11 SING N N 40 BKW C12 H12 SING N N 41 BKW C11 H13 SING N N 42 BKW C14 H14 SING N N 43 BKW C14 H15 SING N N 44 BKW C14 H16 SING N N 45 BKW C9 H17 SING N N 46 BKW C8 H18 SING N N 47 # 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 BKW InChI InChI 1.03 "InChI=1S/C21H18O5S/c1-26-18-10-6-15(7-11-18)16-8-12-19(13-9-16)27(24,25)20-5-3-2-4-17(20)14-21(22)23/h2-13H,14H2,1H3,(H,22,23)" BKW InChIKey InChI 1.03 FIPYOKGRSDJCAR-UHFFFAOYSA-N BKW SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O" BKW SMILES CACTVS 3.385 "COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O" BKW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)O" BKW SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=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 BKW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic 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 BKW "Create component" 2017-10-10 EBI BKW "Initial release" 2018-05-16 RCSB #