data_NX4 # _chem_comp.id NX4 _chem_comp.name "5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carbonyl)sulfamoyl]-2-methoxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 Cl2 N O6 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-24 _chem_comp.pdbx_modified_date 2011-12-23 _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 532.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NX4 _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 3QCJ _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 NX4 C1 C1 C 0 1 Y N N 19.992 29.967 62.000 0.171 2.915 0.642 C1 NX4 1 NX4 C2 C2 C 0 1 N N N 21.984 31.499 61.736 -1.889 1.955 -0.351 C2 NX4 2 NX4 N3 N3 N 0 1 N N N 22.696 32.392 62.420 -3.224 2.062 -0.503 N3 NX4 3 NX4 S4 S4 S 0 1 N N N 19.648 29.698 60.349 1.266 1.689 0.007 S4 NX4 4 NX4 C5 C5 C 0 1 N N N 17.958 29.071 60.446 2.883 2.221 0.634 C5 NX4 5 NX4 C6 C6 C 0 1 Y N N 17.540 28.572 59.083 3.944 1.258 0.168 C6 NX4 6 NX4 C7 C7 C 0 1 Y N N 16.885 29.498 58.209 4.596 1.475 -1.031 C7 NX4 7 NX4 C8 C8 C 0 1 Y N N 16.444 29.099 56.910 5.570 0.593 -1.459 C8 NX4 8 NX4 C9 C9 C 0 1 Y N N 16.703 27.734 56.564 5.893 -0.509 -0.688 C9 NX4 9 NX4 C10 C10 C 0 1 Y N N 17.364 26.795 57.421 5.240 -0.726 0.514 C10 NX4 10 NX4 C11 C11 C 0 1 Y N N 17.803 27.188 58.712 4.269 0.161 0.943 C11 NX4 11 NX4 CL12 CL12 CL 0 0 N N N 16.148 27.184 55.032 7.115 -1.618 -1.225 CL12 NX4 12 NX4 CL13 CL13 CL 0 0 N N N 17.626 25.176 56.827 5.643 -2.108 1.484 CL13 NX4 13 NX4 O14 O14 O 0 1 N N N 22.043 31.272 60.535 -1.288 1.032 -0.873 O14 NX4 14 NX4 S15 S15 S 0 1 N N N 23.777 33.338 61.759 -4.048 0.938 -1.399 S15 NX4 15 NX4 O16 O16 O 0 1 N N N 24.077 34.281 62.796 -5.419 1.305 -1.340 O16 NX4 16 NX4 O17 O17 O 0 1 N N N 23.239 33.831 60.512 -3.333 0.796 -2.619 O17 NX4 17 NX4 C18 C18 C 0 1 Y N N 21.051 30.766 62.545 -1.186 2.914 0.414 C18 NX4 18 NX4 C19 C19 C 0 1 Y N N 19.458 29.579 63.132 0.585 3.976 1.427 C19 NX4 19 NX4 C20 C20 C 0 1 Y N N 19.581 29.716 64.435 -0.387 4.801 1.821 C20 NX4 20 NX4 S21 S21 S 0 1 Y N N 21.007 30.764 64.307 -1.904 4.298 1.227 S21 NX4 21 NX4 C22 C22 C 0 1 Y N N 25.285 32.545 61.507 -3.908 -0.604 -0.558 C22 NX4 22 NX4 C23 C23 C 0 1 Y N N 26.266 32.825 62.512 -4.856 -0.962 0.386 C23 NX4 23 NX4 C24 C24 C 0 1 Y N N 27.557 32.267 62.414 -4.758 -2.168 1.052 C24 NX4 24 NX4 C25 C25 C 0 1 Y N N 27.806 31.417 61.264 -3.706 -3.030 0.779 C25 NX4 25 NX4 C26 C26 C 0 1 Y N N 26.780 31.142 60.249 -2.744 -2.671 -0.177 C26 NX4 26 NX4 C27 C27 C 0 1 Y N N 25.461 31.723 60.361 -2.859 -1.449 -0.847 C27 NX4 27 NX4 O28 O28 O 0 1 N N N 29.086 30.841 61.117 -3.608 -4.214 1.433 O28 NX4 28 NX4 C29 C29 C 0 1 N N N 30.168 31.340 61.948 -4.624 -4.511 2.392 C29 NX4 29 NX4 C30 C30 C 0 1 N N N 27.044 30.273 59.080 -1.622 -3.578 -0.476 C30 NX4 30 NX4 O31 O31 O 0 1 N N N 28.228 30.174 58.694 -0.700 -3.229 -1.395 O31 NX4 31 NX4 O32 O32 O 0 1 N N N 26.093 29.679 58.520 -1.528 -4.641 0.106 O32 NX4 32 NX4 HN3 HN3 H 0 1 N N N 22.539 32.469 63.405 -3.702 2.796 -0.088 HN3 NX4 33 NX4 H5 H5 H 0 1 N N N 17.911 28.246 61.172 3.108 3.219 0.257 H5 NX4 34 NX4 H5A H5A H 0 1 N N N 17.282 29.877 60.768 2.862 2.240 1.723 H5A NX4 35 NX4 H7 H7 H 0 1 N N N 16.722 30.514 58.537 4.344 2.335 -1.635 H7 NX4 36 NX4 H8 H8 H 0 1 N N N 15.949 29.781 56.235 6.079 0.763 -2.397 H8 NX4 37 NX4 H11 H11 H 0 1 N N N 18.302 26.502 59.380 3.759 -0.009 1.880 H11 NX4 38 NX4 H19 H19 H 0 1 N N N 18.630 28.918 62.923 1.619 4.125 1.702 H19 NX4 39 NX4 H20 H20 H 0 1 N N N 19.020 29.332 65.274 -0.233 5.674 2.437 H20 NX4 40 NX4 H23 H23 H 0 1 N N N 26.017 33.464 63.346 -5.677 -0.295 0.603 H23 NX4 41 NX4 H24 H24 H 0 1 N N N 28.319 32.461 63.154 -5.501 -2.440 1.787 H24 NX4 42 NX4 H27 H27 H 0 1 N N N 24.678 31.548 59.638 -2.123 -1.166 -1.584 H27 NX4 43 NX4 H29 H29 H 0 1 N N N 31.093 30.792 61.714 -4.625 -3.747 3.169 H29 NX4 44 NX4 H29A H29A H 0 0 N N N 30.317 32.412 61.751 -5.596 -4.529 1.899 H29A NX4 45 NX4 H29B H29B H 0 0 N N N 29.913 31.194 63.008 -4.426 -5.485 2.841 H29B NX4 46 NX4 HO31 HO31 H 0 0 N N N 28.269 29.597 57.940 0.017 -3.856 -1.557 HO31 NX4 47 # 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 NX4 S4 C1 SING N N 1 NX4 C1 C18 DOUB Y N 2 NX4 C1 C19 SING Y N 3 NX4 O14 C2 DOUB N N 4 NX4 C2 N3 SING N N 5 NX4 C2 C18 SING N N 6 NX4 S15 N3 SING N N 7 NX4 N3 HN3 SING N N 8 NX4 S4 C5 SING N N 9 NX4 C6 C5 SING N N 10 NX4 C5 H5 SING N N 11 NX4 C5 H5A SING N N 12 NX4 C7 C6 DOUB Y N 13 NX4 C11 C6 SING Y N 14 NX4 C8 C7 SING Y N 15 NX4 C7 H7 SING N N 16 NX4 C9 C8 DOUB Y N 17 NX4 C8 H8 SING N N 18 NX4 CL12 C9 SING N N 19 NX4 C9 C10 SING Y N 20 NX4 CL13 C10 SING N N 21 NX4 C10 C11 DOUB Y N 22 NX4 C11 H11 SING N N 23 NX4 O17 S15 DOUB N N 24 NX4 C22 S15 SING N N 25 NX4 S15 O16 DOUB N N 26 NX4 C18 S21 SING Y N 27 NX4 C19 C20 DOUB Y N 28 NX4 C19 H19 SING N N 29 NX4 S21 C20 SING Y N 30 NX4 C20 H20 SING N N 31 NX4 C27 C22 DOUB Y N 32 NX4 C22 C23 SING Y N 33 NX4 C24 C23 DOUB Y N 34 NX4 C23 H23 SING N N 35 NX4 C25 C24 SING Y N 36 NX4 C24 H24 SING N N 37 NX4 C26 C25 DOUB Y N 38 NX4 O28 C25 SING N N 39 NX4 C30 C26 SING N N 40 NX4 C26 C27 SING Y N 41 NX4 C27 H27 SING N N 42 NX4 O28 C29 SING N N 43 NX4 C29 H29 SING N N 44 NX4 C29 H29A SING N N 45 NX4 C29 H29B SING N N 46 NX4 O32 C30 DOUB N N 47 NX4 O31 C30 SING N N 48 NX4 O31 HO31 SING N N 49 # 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 NX4 SMILES ACDLabs 12.01 "O=C(O)c1cc(ccc1OC)S(=O)(=O)NC(=O)c3sccc3SCc2cc(Cl)c(Cl)cc2" NX4 SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1C(O)=O)[S](=O)(=O)NC(=O)c2sccc2SCc3ccc(Cl)c(Cl)c3" NX4 SMILES CACTVS 3.370 "COc1ccc(cc1C(O)=O)[S](=O)(=O)NC(=O)c2sccc2SCc3ccc(Cl)c(Cl)c3" NX4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1C(=O)O)S(=O)(=O)NC(=O)c2c(ccs2)SCc3ccc(c(c3)Cl)Cl" NX4 SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1C(=O)O)S(=O)(=O)NC(=O)c2c(ccs2)SCc3ccc(c(c3)Cl)Cl" NX4 InChI InChI 1.03 "InChI=1S/C20H15Cl2NO6S3/c1-29-16-5-3-12(9-13(16)20(25)26)32(27,28)23-19(24)18-17(6-7-30-18)31-10-11-2-4-14(21)15(22)8-11/h2-9H,10H2,1H3,(H,23,24)(H,25,26)" NX4 InChIKey InChI 1.03 HBYORZQNJPQOQI-UHFFFAOYSA-N # 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 NX4 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[({3-[(3,4-dichlorobenzyl)sulfanyl]thiophen-2-yl}carbonyl)sulfamoyl]-2-methoxybenzoic acid" NX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-[[3-[(3,4-dichlorophenyl)methylsulfanyl]thiophen-2-yl]carbonylsulfamoyl]-2-methoxy-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 NX4 "Create component" 2011-01-24 RCSB NX4 "Modify aromatic_flag" 2011-06-04 RCSB NX4 "Modify descriptor" 2011-06-04 RCSB #