data_A1EKD
# 
_chem_comp.id                                    A1EKD 
_chem_comp.name                                  "2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H18 F4 N6 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-19 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        666.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EKD 
_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        9LIO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1EKD N1  N1  N 0 1 Y N N N N N -18.749 14.924 2.725  2.821  -0.173 -0.773 N1  A1EKD 1  
A1EKD N3  N2  N 0 1 Y N N N N N -16.835 10.930 -2.163 -3.223 0.500  -0.679 N3  A1EKD 2  
A1EKD C4  C1  C 0 1 Y N N N N N -19.303 16.175 3.024  4.081  -0.653 -0.432 C4  A1EKD 3  
A1EKD C5  C2  C 0 1 Y N N N N N -18.364 12.794 2.937  0.844  -0.036 -1.722 C5  A1EKD 4  
A1EKD C6  C3  C 0 1 N N N N N N -18.559 11.415 3.490  -0.376 -0.325 -2.558 C6  A1EKD 5  
A1EKD C7  C4  C 0 1 Y N N N N N -17.496 13.291 1.925  1.020  1.073  -0.888 C7  A1EKD 6  
A1EKD C8  C5  C 0 1 N N N N N N -16.456 12.544 1.121  0.025  2.183  -0.668 C8  A1EKD 7  
A1EKD C10 C6  C 0 1 Y N N N N N -14.889 12.216 3.117  0.152  4.076  0.985  C10 A1EKD 8  
A1EKD C13 C7  C 0 1 Y N N N N N -14.346 9.994  3.902  0.388  3.653  3.338  C13 A1EKD 9  
A1EKD C15 C8  C 0 1 Y N N N N N -15.790 10.272 2.015  0.276  1.818  1.794  C15 A1EKD 10 
A1EKD C17 C9  C 0 1 Y N N N N N -16.082 11.493 -1.167 -1.973 0.670  -0.168 C17 A1EKD 11 
A1EKD C20 C10 C 0 1 Y N N N N N -17.031 9.157  -6.718 -7.488 -1.814 -0.552 C20 A1EKD 12 
A1EKD C21 C11 C 0 1 Y N N N N N -16.181 8.704  -7.706 -8.165 -2.799 0.125  C21 A1EKD 13 
A1EKD C22 C12 C 0 1 Y N N N N N -14.825 8.674  -7.469 -7.560 -3.477 1.176  C22 A1EKD 14 
A1EKD C24 C13 C 0 1 Y N N N N N -15.107 9.530  -5.297 -5.569 -2.166 0.871  C24 A1EKD 15 
A1EKD C26 C14 C 0 1 N N N N N N -19.582 11.636 0.041  -2.022 3.185  -2.866 C26 A1EKD 16 
A1EKD C28 C15 C 0 1 Y N N N N N -19.840 19.967 3.332  7.641  -1.337 0.980  C28 A1EKD 17 
A1EKD C1  C16 C 0 1 Y N N N N N -21.175 18.314 5.191  6.615  -3.200 -0.805 C1  A1EKD 18 
A1EKD C11 C17 C 0 1 N N N N N N -14.640 13.682 3.385  0.022  5.028  -0.138 C11 A1EKD 19 
A1EKD C12 C18 C 0 1 Y N N N N N -14.229 11.366 4.004  0.267  4.547  2.294  C12 A1EKD 20 
A1EKD C14 C19 C 0 1 Y N N N N N -15.124 9.448  2.903  0.395  2.292  3.089  C14 A1EKD 21 
A1EKD C16 C20 C 0 1 Y N N N N N -16.933 11.866 -0.149 -1.371 1.657  -0.883 C16 A1EKD 22 
A1EKD C18 C21 C 0 1 Y N N N N N -16.413 10.393 -3.390 -4.175 -0.410 -0.232 C18 A1EKD 23 
A1EKD C19 C22 C 0 1 Y N N N N N -16.502 9.573  -5.509 -6.165 -1.476 -0.189 C19 A1EKD 24 
A1EKD C2  C23 C 0 1 Y N N N N N -20.362 17.762 4.220  5.837  -2.072 -0.462 C2  A1EKD 25 
A1EKD C23 C24 C 0 1 Y N N N N N -14.245 9.078  -6.284 -6.270 -3.162 1.547  C23 A1EKD 26 
A1EKD C25 C25 C 0 1 Y N N N N N -18.235 11.506 -0.597 -2.276 2.098  -1.854 C25 A1EKD 27 
A1EKD C27 C26 C 0 1 Y N N N N N -17.758 14.642 1.835  2.247  0.972  -0.313 C27 A1EKD 28 
A1EKD C29 C27 C 0 1 Y N N N N N -20.650 20.465 4.334  8.383  -2.446 0.632  C29 A1EKD 29 
A1EKD C3  C28 C 0 1 Y N N N N N -19.699 18.588 3.285  6.371  -1.145 0.438  C3  A1EKD 30 
A1EKD C30 C29 C 0 1 Y N N N N N -21.315 19.684 5.249  7.865  -3.375 -0.262 C30 A1EKD 31 
A1EKD C9  C30 C 0 1 Y N N N N N -15.679 11.659 2.095  0.155  2.701  0.742  C9  A1EKD 32 
A1EKD F1  F1  F 0 1 N N N N N N -21.830 17.517 6.070  6.126  -4.114 -1.672 F1  A1EKD 33 
A1EKD F2  F2  F 0 1 N N N N N N -18.370 9.187  -6.930 -8.088 -1.169 -1.576 F2  A1EKD 34 
A1EKD F3  F3  F 0 1 N N N N N N -14.003 8.221  -8.456 -8.236 -4.443 1.835  F3  A1EKD 35 
A1EKD F4  F4  F 0 1 N N N N N N -20.840 21.808 4.390  9.613  -2.629 1.159  F4  A1EKD 36 
A1EKD N2  N3  N 0 1 Y N N N N N -19.120 13.779 3.405  1.918  -0.780 -1.656 N2  A1EKD 37 
A1EKD N4  N4  N 0 1 Y N N N N N -17.246 10.065 -4.395 -5.352 -0.547 -0.731 N4  A1EKD 38 
A1EKD N5  N5  N 0 1 Y N N N N N -18.163 10.933 -1.793 -3.382 1.409  -1.734 N5  A1EKD 39 
A1EKD N6  N6  N 0 1 Y N N N N N -20.156 16.364 4.035  4.602  -1.737 -0.887 N6  A1EKD 40 
A1EKD O1  O1  O 0 1 N N N N N N -15.218 14.205 4.375  -0.135 6.343  0.109  O1  A1EKD 41 
A1EKD O2  O2  O 0 1 N N N N N N -13.837 14.301 2.633  0.056  4.625  -1.283 O2  A1EKD 42 
A1EKD O3  O3  O 0 1 N N N N N N -14.760 11.624 -1.225 -1.428 -0.018 0.867  O3  A1EKD 43 
A1EKD O4  O4  O 0 1 N N N N N N -17.227 15.580 1.053  2.798  1.852  0.561  O4  A1EKD 44 
A1EKD S1  S1  S 0 1 Y N N N N N -18.778 17.599 2.198  5.191  0.142  0.676  S1  A1EKD 45 
A1EKD S2  S2  S 0 1 Y N N N N N -14.735 10.108 -3.708 -3.938 -1.538 1.096  S2  A1EKD 46 
A1EKD H1  H1  H 0 1 N N N N N N -19.353 11.433 4.251  -1.082 -0.920 -1.978 H1  A1EKD 47 
A1EKD H2  H2  H 0 1 N N N N N N -18.846 10.731 2.677  -0.847 0.613  -2.851 H2  A1EKD 48 
A1EKD H3  H3  H 0 1 N N N N N N -17.621 11.068 3.948  -0.083 -0.878 -3.451 H3  A1EKD 49 
A1EKD H5  H5  H 0 1 N N N N N N -15.738 13.309 0.790  0.221  2.992  -1.372 H5  A1EKD 50 
A1EKD H6  H6  H 0 1 N N N N N N -13.831 9.352  4.601  0.477  4.016  4.351  H6  A1EKD 51 
A1EKD H7  H7  H 0 1 N N N N N N -16.407 9.833  1.245  0.278  0.754  1.607  H7  A1EKD 52 
A1EKD H8  H8  H 0 1 N N N N N N -16.576 8.376  -8.656 -9.175 -3.048 -0.162 H8  A1EKD 53 
A1EKD H9  H9  H 0 1 N N N N N N -20.346 11.209 -0.625 -1.595 2.748  -3.769 H9  A1EKD 54 
A1EKD H10 H10 H 0 1 N N N N N N -19.587 11.096 0.999  -2.961 3.680  -3.112 H10 A1EKD 55 
A1EKD H11 H11 H 0 1 N N N N N N -19.803 12.699 0.218  -1.325 3.913  -2.451 H11 A1EKD 56 
A1EKD H12 H12 H 0 1 N N N N N N -19.344 20.615 2.625  8.044  -0.616 1.675  H12 A1EKD 57 
A1EKD H13 H13 H 0 1 N N N N N N -13.615 11.789 4.785  0.262  5.610  2.489  H13 A1EKD 58 
A1EKD H14 H14 H 0 1 N N N N N N -15.213 8.375  2.814  0.491  1.596  3.909  H14 A1EKD 59 
A1EKD H16 H16 H 0 1 N N N N N N -13.176 9.044  -6.133 -5.802 -3.690 2.365  H16 A1EKD 60 
A1EKD H17 H17 H 0 1 N N N N N N -21.939 20.138 6.004  8.449  -4.242 -0.531 H17 A1EKD 61 
A1EKD H18 H18 H 0 1 N N N N N N -14.953 15.114 4.453  -0.215 6.927  -0.657 H18 A1EKD 62 
A1EKD H4  H4  H 0 1 N N N N N N -14.447 12.039 -0.430 -0.894 -0.777 0.596  H4  A1EKD 63 
A1EKD H15 H15 H 0 1 N N N N N N -17.633 16.418 1.243  2.672  1.615  1.490  H15 A1EKD 64 
# 
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 
A1EKD F3  C22 SING N N 1  
A1EKD C21 C22 DOUB Y N 2  
A1EKD C21 C20 SING Y N 3  
A1EKD C22 C23 SING Y N 4  
A1EKD F2  C20 SING N N 5  
A1EKD C20 C19 DOUB Y N 6  
A1EKD C23 C24 DOUB Y N 7  
A1EKD C19 C24 SING Y N 8  
A1EKD C19 N4  SING Y N 9  
A1EKD C24 S2  SING Y N 10 
A1EKD N4  C18 DOUB Y N 11 
A1EKD S2  C18 SING Y N 12 
A1EKD C18 N3  SING N N 13 
A1EKD N3  N5  SING Y N 14 
A1EKD N3  C17 SING Y N 15 
A1EKD N5  C25 DOUB Y N 16 
A1EKD O3  C17 SING N N 17 
A1EKD C17 C16 DOUB Y N 18 
A1EKD C25 C16 SING Y N 19 
A1EKD C25 C26 SING N N 20 
A1EKD C16 C8  SING N N 21 
A1EKD O4  C27 SING N N 22 
A1EKD C8  C7  SING N N 23 
A1EKD C8  C9  SING N N 24 
A1EKD C27 C7  DOUB Y N 25 
A1EKD C27 N1  SING Y N 26 
A1EKD C7  C5  SING Y N 27 
A1EKD C15 C9  DOUB Y N 28 
A1EKD C15 C14 SING Y N 29 
A1EKD C9  C10 SING Y N 30 
A1EKD S1  C4  SING Y N 31 
A1EKD S1  C3  SING Y N 32 
A1EKD O2  C11 DOUB N N 33 
A1EKD N1  C4  SING N N 34 
A1EKD N1  N2  SING Y N 35 
A1EKD C14 C13 DOUB Y N 36 
A1EKD C5  N2  DOUB Y N 37 
A1EKD C5  C6  SING N N 38 
A1EKD C4  N6  DOUB Y N 39 
A1EKD C10 C11 SING N N 40 
A1EKD C10 C12 DOUB Y N 41 
A1EKD C3  C28 DOUB Y N 42 
A1EKD C3  C2  SING Y N 43 
A1EKD C28 C29 SING Y N 44 
A1EKD C11 O1  SING N N 45 
A1EKD C13 C12 SING Y N 46 
A1EKD N6  C2  SING Y N 47 
A1EKD C2  C1  DOUB Y N 48 
A1EKD C29 F4  SING N N 49 
A1EKD C29 C30 DOUB Y N 50 
A1EKD C1  C30 SING Y N 51 
A1EKD C1  F1  SING N N 52 
A1EKD C6  H1  SING N N 53 
A1EKD C6  H2  SING N N 54 
A1EKD C6  H3  SING N N 55 
A1EKD C8  H5  SING N N 56 
A1EKD C13 H6  SING N N 57 
A1EKD C15 H7  SING N N 58 
A1EKD C21 H8  SING N N 59 
A1EKD C26 H9  SING N N 60 
A1EKD C26 H10 SING N N 61 
A1EKD C26 H11 SING N N 62 
A1EKD C28 H12 SING N N 63 
A1EKD C12 H13 SING N N 64 
A1EKD C14 H14 SING N N 65 
A1EKD C23 H16 SING N N 66 
A1EKD C30 H17 SING N N 67 
A1EKD O1  H18 SING N N 68 
A1EKD O3  H4  SING N N 69 
A1EKD O4  H15 SING N N 70 
# 
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 
A1EKD InChI            InChI                1.06  "InChI=1S/C30H18F4N6O4S2/c1-11-21(26(41)39(37-11)29-35-24-17(33)7-13(31)9-19(24)45-29)23(15-5-3-4-6-16(15)28(43)44)22-12(2)38-40(27(22)42)30-36-25-18(34)8-14(32)10-20(25)46-30/h3-10,23,41-42H,1-2H3,(H,43,44)" 
A1EKD InChIKey         InChI                1.06  OEESXXAETQWCHN-UHFFFAOYSA-N                                                                                                                                                                                      
A1EKD SMILES_CANONICAL CACTVS               3.385 "Cc1nn(c(O)c1C(c2ccccc2C(O)=O)c3c(C)nn(c3O)c4sc5cc(F)cc(F)c5n4)c6sc7cc(F)cc(F)c7n6"                                                                                                                              
A1EKD SMILES           CACTVS               3.385 "Cc1nn(c(O)c1C(c2ccccc2C(O)=O)c3c(C)nn(c3O)c4sc5cc(F)cc(F)c5n4)c6sc7cc(F)cc(F)c7n6"                                                                                                                              
A1EKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)c2nc3c(cc(cc3s2)F)F)O)C(c4ccccc4C(=O)O)c5c(nn(c5O)c6nc7c(cc(cc7s6)F)F)C"                                                                                                                            
A1EKD SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(n(n1)c2nc3c(cc(cc3s2)F)F)O)C(c4ccccc4C(=O)O)c5c(nn(c5O)c6nc7c(cc(cc7s6)F)F)C"                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1EKD 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[bis[1-[4,6-bis(fluoranyl)-1,3-benzothiazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]methyl]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 
A1EKD "Create component" 2025-01-19 PDBC 
A1EKD "Initial release"  2025-06-04 RCSB 
# 
