data_8KX # _chem_comp.id 8KX _chem_comp.name "3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H12 F3 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 2017-07-27 _chem_comp.pdbx_modified_date 2018-08-03 _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 463.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8KX _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 5Y2I _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 8KX N N1 N 0 1 N N N -29.416 -9.469 48.594 2.462 2.515 0.178 N 8KX 1 8KX C C1 C 0 1 N N N -25.788 -12.236 45.141 4.404 -2.777 -0.435 C 8KX 2 8KX O O1 O 0 1 N N N -31.076 -9.613 50.557 0.833 4.184 0.986 O 8KX 3 8KX C01 C2 C 0 1 Y N N -25.060 -17.142 52.670 -6.269 -2.398 -0.024 C01 8KX 4 8KX C02 C3 C 0 1 Y N N -26.111 -17.849 52.109 -5.799 -2.741 1.231 C02 8KX 5 8KX C03 C4 C 0 1 Y N N -27.177 -17.181 51.493 -4.577 -2.265 1.676 C03 8KX 6 8KX C04 C5 C 0 1 Y N N -27.203 -15.765 51.450 -3.818 -1.437 0.857 C04 8KX 7 8KX C05 C6 C 0 1 Y N N -26.162 -15.092 52.006 -4.296 -1.089 -0.420 C05 8KX 8 8KX C06 C7 C 0 1 Y N N -25.071 -15.767 52.608 -5.522 -1.580 -0.854 C06 8KX 9 8KX C07 C8 C 0 1 N N N -28.295 -15.060 50.842 -2.511 -0.916 1.317 C07 8KX 10 8KX C08 C9 C 0 1 Y N N -28.271 -13.631 50.814 -1.873 0.188 0.573 C08 8KX 11 8KX C09 C10 C 0 1 Y N N -27.204 -12.964 51.375 -2.352 0.534 -0.709 C09 8KX 12 8KX C10 C11 C 0 1 N N N -26.138 -13.682 51.980 -3.486 -0.209 -1.291 C10 8KX 13 8KX C11 C12 C 0 1 Y N N -29.331 -12.888 50.214 -0.806 0.888 1.125 C11 8KX 14 8KX C12 C13 C 0 1 Y N N -29.232 -11.496 50.249 -0.214 1.921 0.419 C12 8KX 15 8KX C13 C14 C 0 1 Y N N -28.145 -10.834 50.813 -0.676 2.267 -0.840 C13 8KX 16 8KX C14 C15 C 0 1 Y N N -27.125 -11.548 51.384 -1.749 1.575 -1.413 C14 8KX 17 8KX O01 O2 O 0 1 N N N -25.199 -13.089 52.481 -3.752 -0.099 -2.472 O01 8KX 18 8KX O02 O3 O 0 1 N N N -29.234 -15.668 50.353 -1.970 -1.392 2.296 O02 8KX 19 8KX O03 O4 O 0 1 N N N -26.036 -10.863 51.964 -2.200 1.915 -2.646 O03 8KX 20 8KX O04 O5 O 0 1 N N N -28.096 -9.427 50.801 -0.085 3.282 -1.521 O04 8KX 21 8KX S S1 S 0 1 N N N -30.392 -10.392 49.553 1.137 2.803 1.128 S 8KX 22 8KX O05 O6 O 0 1 N N N -31.456 -11.053 48.835 1.401 2.191 2.383 O05 8KX 23 8KX C15 C16 C 0 1 Y N N -28.451 -10.127 47.757 2.944 1.213 0.027 C15 8KX 24 8KX C16 C17 C 0 1 Y N N -28.914 -11.118 46.903 3.090 0.392 1.138 C16 8KX 25 8KX C17 C18 C 0 1 Y N N -28.047 -11.789 46.058 3.562 -0.897 0.985 C17 8KX 26 8KX C18 C19 C 0 1 Y N N -26.703 -11.467 46.068 3.888 -1.370 -0.272 C18 8KX 27 8KX C19 C20 C 0 1 Y N N -26.218 -10.487 46.928 3.744 -0.556 -1.380 C19 8KX 28 8KX C20 C21 C 0 1 Y N N -27.091 -9.812 47.778 3.273 0.734 -1.234 C20 8KX 29 8KX F01 F1 F 0 1 N N N -26.413 -13.335 44.680 5.267 -2.833 -1.535 F01 8KX 30 8KX F02 F2 F 0 1 N N N -25.426 -11.553 44.069 5.094 -3.158 0.720 F02 8KX 31 8KX F F3 F 0 1 N N N -24.667 -12.472 45.827 3.327 -3.647 -0.644 F 8KX 32 8KX H1 H1 H 0 1 N N N -28.911 -8.851 49.196 2.901 3.251 -0.277 H1 8KX 33 8KX H2 H2 H 0 1 N N N -24.244 -17.662 53.149 -7.223 -2.776 -0.360 H2 8KX 34 8KX H3 H3 H 0 1 N N N -26.108 -18.928 52.147 -6.388 -3.384 1.867 H3 8KX 35 8KX H4 H4 H 0 1 N N N -27.982 -17.747 51.049 -4.216 -2.535 2.657 H4 8KX 36 8KX H5 H5 H 0 1 N N N -24.247 -15.202 53.019 -5.895 -1.317 -1.833 H5 8KX 37 8KX H6 H6 H 0 1 N N N -30.174 -13.381 49.753 -0.439 0.626 2.107 H6 8KX 38 8KX H7 H7 H 0 1 N N N -25.419 -11.492 52.319 -2.896 2.587 -2.639 H7 8KX 39 8KX H8 H8 H 0 1 N N N -28.977 -9.080 50.724 0.598 2.994 -2.142 H8 8KX 40 8KX H9 H9 H 0 1 N N N -29.964 -11.369 46.898 2.836 0.761 2.121 H9 8KX 41 8KX H10 H10 H 0 1 N N N -28.418 -12.558 45.396 3.676 -1.536 1.849 H10 8KX 42 8KX H11 H11 H 0 1 N N N -25.164 -10.250 46.937 4.000 -0.929 -2.361 H11 8KX 43 8KX H12 H12 H 0 1 N N N -26.719 -9.051 48.448 3.156 1.368 -2.101 H12 8KX 44 # 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 8KX F02 C SING N N 1 8KX F01 C SING N N 2 8KX C F SING N N 3 8KX C C18 SING N N 4 8KX C17 C18 DOUB Y N 5 8KX C17 C16 SING Y N 6 8KX C18 C19 SING Y N 7 8KX C16 C15 DOUB Y N 8 8KX C19 C20 DOUB Y N 9 8KX C15 C20 SING Y N 10 8KX C15 N SING N N 11 8KX N S SING N N 12 8KX O05 S DOUB N N 13 8KX S C12 SING N N 14 8KX S O DOUB N N 15 8KX C11 C12 DOUB Y N 16 8KX C11 C08 SING Y N 17 8KX C12 C13 SING Y N 18 8KX O02 C07 DOUB N N 19 8KX O04 C13 SING N N 20 8KX C13 C14 DOUB Y N 21 8KX C08 C07 SING N N 22 8KX C08 C09 DOUB Y N 23 8KX C07 C04 SING N N 24 8KX C09 C14 SING Y N 25 8KX C09 C10 SING N N 26 8KX C14 O03 SING N N 27 8KX C04 C03 DOUB Y N 28 8KX C04 C05 SING Y N 29 8KX C03 C02 SING Y N 30 8KX C10 C05 SING N N 31 8KX C10 O01 DOUB N N 32 8KX C05 C06 DOUB Y N 33 8KX C02 C01 DOUB Y N 34 8KX C06 C01 SING Y N 35 8KX N H1 SING N N 36 8KX C01 H2 SING N N 37 8KX C02 H3 SING N N 38 8KX C03 H4 SING N N 39 8KX C06 H5 SING N N 40 8KX C11 H6 SING N N 41 8KX O03 H7 SING N N 42 8KX O04 H8 SING N N 43 8KX C16 H9 SING N N 44 8KX C17 H10 SING N N 45 8KX C19 H11 SING N N 46 8KX C20 H12 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 8KX InChI InChI 1.03 "InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H" 8KX InChIKey InChI 1.03 XKVNBCMGEUDKNP-UHFFFAOYSA-N 8KX SMILES_CANONICAL CACTVS 3.385 "Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F" 8KX SMILES CACTVS 3.385 "Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F" 8KX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)Nc4ccc(cc4)C(F)(F)F" 8KX SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)Nc4ccc(cc4)C(F)(F)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 8KX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8KX "Create component" 2017-07-27 RCSB 8KX "Initial release" 2018-08-08 RCSB #