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 
# 
