data_FXW # _chem_comp.id FXW _chem_comp.name "6,6'-(ETHANE-1,2-DIYL)BIS(4-CYCLOPROPYL-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-15 _chem_comp.pdbx_modified_date 2019-03-29 _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 474.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FXW _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 6HC9 _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 FXW C1 C1 C 0 1 Y N N 27.344 165.451 -27.129 -2.569 0.245 -0.470 C1 FXW 1 FXW C2 C2 C 0 1 Y N N 28.106 166.653 -27.102 -1.892 -0.953 -0.534 C2 FXW 2 FXW C3 C3 C 0 1 Y N N 27.979 167.616 -28.173 -2.580 -2.150 -0.466 C3 FXW 3 FXW C4 C4 C 0 1 Y N N 27.086 167.353 -29.251 -3.958 -2.140 -0.346 C4 FXW 4 FXW C5 C5 C 0 1 Y N N 26.355 166.194 -29.279 -4.640 -0.942 -0.295 C5 FXW 5 FXW C6 C6 C 0 1 Y N N 26.483 165.174 -28.159 -3.960 0.267 -0.329 C6 FXW 6 FXW C12 C7 C 0 1 Y N N 32.899 166.934 -29.270 4.503 -0.974 0.321 C12 FXW 7 FXW C13 C8 C 0 1 Y N N 32.796 167.934 -28.136 3.833 0.240 0.359 C13 FXW 8 FXW C14 C9 C 0 1 Y N N 31.933 167.689 -26.985 2.441 0.228 0.493 C14 FXW 9 FXW C11 C10 C 0 1 Y N N 32.246 165.843 -29.260 3.813 -2.167 0.376 C11 FXW 10 FXW S1 S1 S 0 1 N N N 25.197 165.784 -30.611 -6.407 -0.950 -0.208 S1 FXW 11 FXW O4 O1 O 0 1 N N N 35.247 166.632 -30.401 6.744 -1.362 1.521 O4 FXW 12 FXW C21 C11 C 0 1 N N N 32.394 171.119 -26.732 5.660 2.329 -1.865 C21 FXW 13 FXW O2 O2 O 0 1 N N N 24.035 166.654 -30.408 -6.883 -1.317 -1.495 O2 FXW 14 FXW C8 C12 C 0 1 N N N 30.260 165.917 -26.002 0.255 -0.959 0.707 C8 FXW 15 FXW C9 C13 C 0 1 Y N N 31.226 166.358 -27.132 1.755 -0.964 0.561 C9 FXW 16 FXW C10 C14 C 0 1 Y N N 31.430 165.508 -28.275 2.435 -2.166 0.496 C10 FXW 17 FXW C15 C15 C 0 1 N N N 24.714 163.662 -29.512 -5.943 1.615 -0.708 C15 FXW 18 FXW C16 C16 C 0 1 N N N 34.448 169.529 -29.534 5.824 1.575 0.726 C16 FXW 19 FXW C17 C17 C 0 1 N N N 25.619 162.814 -27.299 -4.478 2.011 1.170 C17 FXW 20 FXW C22 C18 C 0 1 N N N 33.531 171.849 -27.381 4.721 3.440 -1.393 C22 FXW 21 FXW C7 C19 C 0 1 N N N 29.073 166.919 -25.921 -0.392 -0.959 -0.680 C7 FXW 22 FXW N1 N1 N 0 1 N N N 24.645 164.363 -30.601 -6.805 0.658 0.017 N1 FXW 23 FXW N2 N2 N 0 1 N N N 25.544 163.852 -28.334 -4.576 1.504 -0.206 N2 FXW 24 FXW S2 S2 S 0 1 N N N 34.020 167.401 -30.620 6.271 -0.994 0.233 S2 FXW 25 FXW N3 N3 N 0 1 N N N 34.462 168.860 -30.641 6.679 0.610 0.004 N3 FXW 26 FXW N4 N4 N 0 1 N N N 33.703 169.278 -28.312 4.457 1.473 0.231 N4 FXW 27 FXW C18 C20 C 0 1 N N N 25.658 161.264 -27.350 -3.450 3.109 1.447 C18 FXW 28 FXW C19 C21 C 0 1 N N N 26.849 161.999 -26.807 -4.943 3.445 1.429 C19 FXW 29 FXW C20 C22 C 0 1 N N N 33.604 170.303 -27.265 4.357 1.974 -1.146 C20 FXW 30 FXW O1 O3 O 0 1 N N N 25.937 165.944 -31.866 -6.760 -1.633 0.987 O1 FXW 31 FXW O3 O4 O 0 1 N N N 33.296 167.173 -31.873 6.617 -1.685 -0.960 O3 FXW 32 FXW H1 H1 H 0 1 N N N 27.446 164.742 -26.321 -2.022 1.174 -0.524 H1 FXW 33 FXW H2 H2 H 0 1 N N N 28.557 168.528 -28.156 -2.046 -3.088 -0.507 H2 FXW 34 FXW H3 H3 H 0 1 N N N 26.984 168.071 -30.051 -4.502 -3.072 -0.293 H3 FXW 35 FXW H10 H4 H 0 1 N N N 31.815 168.361 -26.148 1.900 1.162 0.545 H10 FXW 36 FXW H9 H5 H 0 1 N N N 32.363 165.162 -30.090 4.350 -3.102 0.324 H9 FXW 37 FXW H24 H6 H 0 1 N N N 32.232 171.212 -25.648 5.712 2.135 -2.937 H24 FXW 38 FXW H23 H7 H 0 1 N N N 31.422 171.054 -27.244 6.592 2.190 -1.317 H23 FXW 39 FXW H6 H8 H 0 1 N N N 29.876 164.909 -26.219 -0.060 -1.847 1.255 H6 FXW 40 FXW H7 H9 H 0 1 N N N 30.798 165.906 -25.042 -0.054 -0.067 1.252 H7 FXW 41 FXW H8 H10 H 0 1 N N N 30.901 164.568 -28.330 1.894 -3.100 0.539 H8 FXW 42 FXW H13 H11 H 0 1 N N N 23.686 163.670 -29.121 -5.957 1.390 -1.774 H13 FXW 43 FXW H12 H12 H 0 1 N N N 24.967 162.649 -29.859 -6.309 2.628 -0.545 H12 FXW 44 FXW H15 H13 H 0 1 N N N 35.500 169.542 -29.212 5.842 1.351 1.793 H15 FXW 45 FXW H16 H14 H 0 1 N N N 34.143 170.543 -29.834 6.196 2.586 0.561 H16 FXW 46 FXW H17 H15 H 0 1 N N N 25.030 163.121 -26.422 -4.653 1.275 1.955 H17 FXW 47 FXW H25 H16 H 0 1 N N N 34.198 172.475 -26.770 5.034 4.032 -0.533 H25 FXW 48 FXW H26 H17 H 0 1 N N N 33.389 172.317 -28.366 4.155 3.978 -2.153 H26 FXW 49 FXW H5 H18 H 0 1 N N N 29.455 167.949 -25.982 -0.083 -1.850 -1.225 H5 FXW 50 FXW H4 H19 H 0 1 N N N 28.539 166.782 -24.969 -0.077 -0.071 -1.227 H4 FXW 51 FXW H11 H20 H 0 1 N N N 23.678 164.424 -30.848 -7.543 0.940 0.578 H11 FXW 52 FXW H14 H21 H 0 1 N N N 35.401 168.878 -30.984 7.420 0.886 -0.558 H14 FXW 53 FXW H18 H22 H 0 1 N N N 25.021 160.679 -26.671 -2.949 3.097 2.415 H18 FXW 54 FXW H19 H23 H 0 1 N N N 25.728 160.751 -28.320 -2.846 3.456 0.609 H19 FXW 55 FXW H21 H24 H 0 1 N N N 27.079 161.950 -25.732 -5.321 4.013 0.579 H21 FXW 56 FXW H20 H25 H 0 1 N N N 27.787 162.022 -27.382 -5.423 3.654 2.385 H20 FXW 57 FXW H22 H26 H 0 1 N N N 34.256 170.040 -26.419 3.552 1.548 -1.744 H22 FXW 58 # # 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 FXW O3 S2 DOUB N N 1 FXW O1 S1 DOUB N N 2 FXW N3 S2 SING N N 3 FXW N3 C16 SING N N 4 FXW S2 O4 DOUB N N 5 FXW S2 C12 SING N N 6 FXW S1 N1 SING N N 7 FXW S1 O2 DOUB N N 8 FXW S1 C5 SING N N 9 FXW N1 C15 SING N N 10 FXW C16 N4 SING N N 11 FXW C15 N2 SING N N 12 FXW C5 C4 DOUB Y N 13 FXW C5 C6 SING Y N 14 FXW C12 C11 DOUB Y N 15 FXW C12 C13 SING Y N 16 FXW C11 C10 SING Y N 17 FXW C4 C3 SING Y N 18 FXW N2 C6 SING N N 19 FXW N2 C17 SING N N 20 FXW N4 C13 SING N N 21 FXW N4 C20 SING N N 22 FXW C10 C9 DOUB Y N 23 FXW C3 C2 DOUB Y N 24 FXW C6 C1 DOUB Y N 25 FXW C13 C14 DOUB Y N 26 FXW C22 C20 SING N N 27 FXW C22 C21 SING N N 28 FXW C18 C17 SING N N 29 FXW C18 C19 SING N N 30 FXW C17 C19 SING N N 31 FXW C20 C21 SING N N 32 FXW C9 C14 SING Y N 33 FXW C9 C8 SING N N 34 FXW C1 C2 SING Y N 35 FXW C2 C7 SING N N 36 FXW C8 C7 SING N N 37 FXW C1 H1 SING N N 38 FXW C3 H2 SING N N 39 FXW C4 H3 SING N N 40 FXW C14 H10 SING N N 41 FXW C11 H9 SING N N 42 FXW C21 H24 SING N N 43 FXW C21 H23 SING N N 44 FXW C8 H6 SING N N 45 FXW C8 H7 SING N N 46 FXW C10 H8 SING N N 47 FXW C15 H13 SING N N 48 FXW C15 H12 SING N N 49 FXW C16 H15 SING N N 50 FXW C16 H16 SING N N 51 FXW C17 H17 SING N N 52 FXW C22 H25 SING N N 53 FXW C22 H26 SING N N 54 FXW C7 H5 SING N N 55 FXW C7 H4 SING N N 56 FXW N1 H11 SING N N 57 FXW N3 H14 SING N N 58 FXW C18 H18 SING N N 59 FXW C18 H19 SING N N 60 FXW C19 H21 SING N N 61 FXW C19 H20 SING N N 62 FXW C20 H22 SING N N 63 # # 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 FXW InChI InChI 1.03 "InChI=1S/C22H26N4O4S2/c27-31(28)21-9-3-15(11-19(21)25(13-23-31)17-5-6-17)1-2-16-4-10-22-20(12-16)26(18-7-8-18)14-24-32(22,29)30/h3-4,9-12,17-18,23-24H,1-2,5-8,13-14H2" FXW InChIKey InChI 1.03 TVWVZMLPANTKEA-UHFFFAOYSA-N FXW SMILES_CANONICAL CACTVS 3.385 "O=[S]1(=O)NCN(C2CC2)c3cc(CCc4ccc5c(c4)N(CN[S]5(=O)=O)C6CC6)ccc13" FXW SMILES CACTVS 3.385 "O=[S]1(=O)NCN(C2CC2)c3cc(CCc4ccc5c(c4)N(CN[S]5(=O)=O)C6CC6)ccc13" FXW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CCc3ccc4c(c3)N(CNS4(=O)=O)C5CC5)N(CNS2(=O)=O)C6CC6" FXW SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CCc3ccc4c(c3)N(CNS4(=O)=O)C5CC5)N(CNS2(=O)=O)C6CC6" # _pdbx_chem_comp_identifier.comp_id FXW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-cyclopropyl-6-[2-[4-cyclopropyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-6-yl]ethyl]-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FXW "Create component" 2018-08-15 EBI FXW "Modify name" 2018-08-24 EBI FXW "Initial release" 2019-04-03 RCSB ##