data_A1IK6
# 
_chem_comp.id                                    A1IK6 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3-ethoxycarbonylphenyl)methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H21 Cl2 F3 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        657.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IK6 
_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        9GFU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IK6 C4  C1  C  0 1 Y N N N N N -29.973 22.227 8.192  4.925  -1.250 -0.073 C4  A1IK6 1  
A1IK6 C14 C2  C  0 1 Y N N N N N -33.346 16.908 14.017 -2.983 -4.368 0.727  C14 A1IK6 2  
A1IK6 C5  C3  C  0 1 Y N N N N N -28.813 21.620 7.741  5.241  -0.586 1.114  C5  A1IK6 3  
A1IK6 C6  C4  C  0 1 Y N N N N N -28.558 20.299 8.049  4.452  -0.764 2.231  C6  A1IK6 4  
A1IK6 C11 C5  C  0 1 Y N N N N N -33.134 18.119 11.960 -0.589 -4.370 1.082  C11 A1IK6 5  
A1IK6 C7  C6  C  0 1 Y N N N N N -29.461 19.580 8.809  3.349  -1.598 2.178  C7  A1IK6 6  
A1IK6 C8  C7  C  0 1 Y N N N N N -30.621 20.172 9.270  3.030  -2.259 1.005  C8  A1IK6 7  
A1IK6 C9  C8  C  0 1 N N N N N N -31.605 19.391 10.088 1.827  -3.165 0.957  C9  A1IK6 8  
A1IK6 C10 C9  C  0 1 Y N N N N N -31.787 18.313 12.209 -0.533 -3.043 0.699  C10 A1IK6 9  
A1IK6 C12 C10 C  0 1 Y N N N N N -33.916 17.419 12.864 -1.816 -5.038 1.104  C12 A1IK6 10 
A1IK6 C13 C11 C  0 1 N N N N N N -35.361 17.209 12.579 -1.879 -6.451 1.525  C13 A1IK6 11 
A1IK6 N1  N1  N  0 1 Y N N N N N -29.381 18.375 14.876 -0.937 -0.014 0.477  N1  A1IK6 12 
A1IK6 N2  N2  N  0 1 Y N N N N N -28.010 18.364 14.894 -1.136 1.202  -0.185 N2  A1IK6 13 
A1IK6 C3  C12 C  0 1 N N N N N N -30.265 23.631 7.865  5.769  -1.070 -1.272 C3  A1IK6 14 
A1IK6 C1  C13 C  0 1 N N N N N N -29.359 26.021 5.643  8.797  0.826  -2.192 C1  A1IK6 15 
A1IK6 C15 C14 C  0 1 Y N N N N N -32.001 17.100 14.271 -2.927 -3.050 0.335  C15 A1IK6 16 
A1IK6 C16 C15 C  0 1 Y N N N N N -31.207 17.819 13.387 -1.704 -2.377 0.317  C16 A1IK6 17 
A1IK6 C17 C16 C  0 1 Y N N N N N -29.771 17.959 13.671 -1.647 -0.956 -0.093 C17 A1IK6 18 
A1IK6 C18 C17 C  0 1 N N N N N N -27.309 18.753 16.048 -0.556 2.373  0.143  C18 A1IK6 19 
A1IK6 C19 C18 C  0 1 Y N N N N N -28.013 18.665 17.359 -1.259 3.323  1.027  C19 A1IK6 20 
A1IK6 C2  C19 C  0 1 N N N N N N -29.319 25.648 7.066  7.627  -0.129 -2.438 C2  A1IK6 21 
A1IK6 C20 C20 C  0 1 Y N N N N N -28.111 19.810 18.139 -2.464 2.957  1.634  C20 A1IK6 22 
A1IK6 C21 C21 C  0 1 Y N N N N N -28.760 19.787 19.358 -3.116 3.852  2.460  C21 A1IK6 23 
A1IK6 C22 C22 C  0 1 Y N N N N N -29.313 18.612 19.806 -2.579 5.106  2.687  C22 A1IK6 24 
A1IK6 C23 C23 C  0 1 Y N N N N N -29.223 17.458 19.052 -1.387 5.474  2.089  C23 A1IK6 25 
A1IK6 C24 C24 C  0 1 Y N N N N N -28.577 17.466 17.824 -0.722 4.590  1.266  C24 A1IK6 26 
A1IK6 C25 C25 C  0 1 N N N N N N -28.499 16.196 17.042 0.580  4.992  0.621  C25 A1IK6 27 
A1IK6 C26 C26 C  0 1 Y N N N N N -27.523 17.902 13.684 -2.019 1.012  -1.226 C26 A1IK6 28 
A1IK6 C27 C27 C  0 1 Y N N N N N -26.234 17.707 13.198 -2.560 1.856  -2.190 C27 A1IK6 29 
A1IK6 C28 C28 C  0 1 Y N N N N N -26.096 17.229 11.914 -3.441 1.356  -3.123 C28 A1IK6 30 
A1IK6 C29 C29 C  0 1 Y N N N N N -27.225 16.965 11.136 -3.796 0.013  -3.112 C29 A1IK6 31 
A1IK6 C30 C30 C  0 1 Y N N N N N -28.505 17.152 11.597 -3.271 -0.839 -2.167 C30 A1IK6 32 
A1IK6 C31 C31 C  0 1 Y N N N N N -28.661 17.630 12.899 -2.377 -0.347 -1.214 C31 A1IK6 33 
A1IK6 C32 C32 C  0 1 Y N N N N N -30.871 21.497 8.953  3.811  -2.090 -0.120 C32 A1IK6 34 
A1IK6 F1  F1  F  0 1 N N N N N N -29.491 16.051 16.192 1.591  4.114  1.026  F1  A1IK6 35 
A1IK6 F2  F2  F  0 1 N N N N N N -27.398 16.114 16.328 0.446  4.939  -0.771 F2  A1IK6 36 
A1IK6 F3  F3  F  0 1 N N N N N N -28.517 15.120 17.799 0.910  6.295  1.008  F3  A1IK6 37 
A1IK6 O1  O1  O  0 1 N N N N N N -29.292 24.196 7.156  6.844  -0.259 -1.223 O1  A1IK6 38 
A1IK6 O2  O2  O  0 1 N N N N N N -31.270 24.207 8.186  5.495  -1.653 -2.301 O2  A1IK6 39 
A1IK6 O3  O3  O  0 1 N N N N N N -31.013 19.003 11.328 0.659  -2.391 0.678  O3  A1IK6 40 
A1IK6 O4  O4  O  0 1 N N N N N N -35.844 17.792 11.600 -0.864 -7.033 1.853  O4  A1IK6 41 
A1IK6 O5  O5  O  0 1 N N N N N N -35.992 16.448 13.325 -3.062 -7.095 1.546  O5  A1IK6 42 
A1IK6 O6  O6  O  0 1 N N N N N N -26.167 19.140 15.968 0.547  2.647  -0.289 O6  A1IK6 43 
A1IK6 CL1 CL1 CL 0 0 N N N N N N -27.423 21.311 17.605 -3.140 1.383  1.350  CL1 A1IK6 44 
A1IK6 CL2 CL2 CL 0 0 N N N N N N -26.997 16.365 9.513  -4.908 -0.595 -4.299 CL2 A1IK6 45 
A1IK6 H1  H1  H  0 1 N N N N N N -33.954 16.358 14.720 -3.930 -4.886 0.740  H1  A1IK6 46 
A1IK6 H2  H2  H  0 1 N N N N N N -28.107 22.181 7.147  6.102  0.065  1.157  H2  A1IK6 47 
A1IK6 H3  H3  H  0 1 N N N N N N -27.653 19.827 7.696  4.696  -0.251 3.150  H3  A1IK6 48 
A1IK6 H4  H4  H  0 1 N N N N N N -33.577 18.515 11.058 0.313  -4.886 1.378  H4  A1IK6 49 
A1IK6 H5  H5  H  0 1 N N N N N N -29.258 18.546 9.045  2.735  -1.734 3.056  H5  A1IK6 50 
A1IK6 H6  H6  H  0 1 N N N N N N -32.489 20.014 10.286 1.965  -3.910 0.173  H6  A1IK6 51 
A1IK6 H7  H7  H  0 1 N N N N N N -31.908 18.491 9.532  1.711  -3.666 1.918  H7  A1IK6 52 
A1IK6 H8  H8  H  0 1 N N N N N N -29.380 27.117 5.551  9.385  0.923  -3.104 H8  A1IK6 53 
A1IK6 H9  H9  H  0 1 N N N N N N -28.466 25.628 5.136  8.413  1.804  -1.901 H9  A1IK6 54 
A1IK6 H10 H10 H  0 1 N N N N N N -30.261 25.597 5.178  9.426  0.431  -1.394 H10 A1IK6 55 
A1IK6 H11 H11 H  0 1 N N N N N N -31.563 16.686 15.167 -3.829 -2.536 0.040  H11 A1IK6 56 
A1IK6 H12 H12 H  0 1 N N N N N N -28.417 26.067 7.535  6.998  0.266  -3.236 H12 A1IK6 57 
A1IK6 H13 H13 H  0 1 N N N N N N -30.212 26.036 7.578  8.011  -1.107 -2.729 H13 A1IK6 58 
A1IK6 H14 H14 H  0 1 N N N N N N -28.832 20.685 19.954 -4.048 3.571  2.930  H14 A1IK6 59 
A1IK6 H15 H15 H  0 1 N N N N N N -29.823 18.590 20.758 -3.093 5.802  3.333  H15 A1IK6 60 
A1IK6 H16 H16 H  0 1 N N N N N N -29.659 16.542 19.421 -0.974 6.456  2.270  H16 A1IK6 61 
A1IK6 H17 H17 H  0 1 N N N N N N -25.370 17.924 13.808 -2.290 2.901  -2.206 H17 A1IK6 62 
A1IK6 H18 H18 H  0 1 N N N N N N -25.110 17.058 11.507 -3.860 2.014  -3.870 H18 A1IK6 63 
A1IK6 H19 H19 H  0 1 N N N N N N -29.361 16.937 10.974 -3.549 -1.882 -2.161 H19 A1IK6 64 
A1IK6 H20 H20 H  0 1 N N N N N N -31.778 21.967 9.304  3.561  -2.607 -1.035 H20 A1IK6 65 
A1IK6 H21 H21 H  0 1 N N N N N N -36.892 16.386 13.027 -3.053 -8.020 1.829  H21 A1IK6 66 
# 
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 
A1IK6 C1  C2  SING N N 1  
A1IK6 C2  O1  SING N N 2  
A1IK6 O1  C3  SING N N 3  
A1IK6 C5  C6  DOUB Y N 4  
A1IK6 C5  C4  SING Y N 5  
A1IK6 C3  O2  DOUB N N 6  
A1IK6 C3  C4  SING N N 7  
A1IK6 C6  C7  SING Y N 8  
A1IK6 C4  C32 DOUB Y N 9  
A1IK6 C7  C8  DOUB Y N 10 
A1IK6 C32 C8  SING Y N 11 
A1IK6 C8  C9  SING N N 12 
A1IK6 CL2 C29 SING N N 13 
A1IK6 C9  O3  SING N N 14 
A1IK6 C29 C30 DOUB Y N 15 
A1IK6 C29 C28 SING Y N 16 
A1IK6 O3  C10 SING N N 17 
A1IK6 C30 C31 SING Y N 18 
A1IK6 O4  C13 DOUB N N 19 
A1IK6 C28 C27 DOUB Y N 20 
A1IK6 C11 C10 DOUB Y N 21 
A1IK6 C11 C12 SING Y N 22 
A1IK6 C10 C16 SING Y N 23 
A1IK6 C13 C12 SING N N 24 
A1IK6 C13 O5  SING N N 25 
A1IK6 C12 C14 DOUB Y N 26 
A1IK6 C31 C17 SING Y N 27 
A1IK6 C31 C26 DOUB Y N 28 
A1IK6 C27 C26 SING Y N 29 
A1IK6 C16 C17 SING N N 30 
A1IK6 C16 C15 DOUB Y N 31 
A1IK6 C17 N1  DOUB Y N 32 
A1IK6 C26 N2  SING Y N 33 
A1IK6 C14 C15 SING Y N 34 
A1IK6 N1  N2  SING Y N 35 
A1IK6 N2  C18 SING N N 36 
A1IK6 O6  C18 DOUB N N 37 
A1IK6 C18 C19 SING N N 38 
A1IK6 F1  C25 SING N N 39 
A1IK6 F2  C25 SING N N 40 
A1IK6 C25 F3  SING N N 41 
A1IK6 C25 C24 SING N N 42 
A1IK6 C19 C24 DOUB Y N 43 
A1IK6 C19 C20 SING Y N 44 
A1IK6 CL1 C20 SING N N 45 
A1IK6 C24 C23 SING Y N 46 
A1IK6 C20 C21 DOUB Y N 47 
A1IK6 C23 C22 DOUB Y N 48 
A1IK6 C21 C22 SING Y N 49 
A1IK6 C14 H1  SING N N 50 
A1IK6 C5  H2  SING N N 51 
A1IK6 C6  H3  SING N N 52 
A1IK6 C11 H4  SING N N 53 
A1IK6 C7  H5  SING N N 54 
A1IK6 C9  H6  SING N N 55 
A1IK6 C9  H7  SING N N 56 
A1IK6 C1  H8  SING N N 57 
A1IK6 C1  H9  SING N N 58 
A1IK6 C1  H10 SING N N 59 
A1IK6 C15 H11 SING N N 60 
A1IK6 C2  H12 SING N N 61 
A1IK6 C2  H13 SING N N 62 
A1IK6 C21 H14 SING N N 63 
A1IK6 C22 H15 SING N N 64 
A1IK6 C23 H16 SING N N 65 
A1IK6 C27 H17 SING N N 66 
A1IK6 C28 H18 SING N N 67 
A1IK6 C30 H19 SING N N 68 
A1IK6 C32 H20 SING N N 69 
A1IK6 O5  H21 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 
A1IK6 InChI            InChI                1.06  "InChI=1S/C32H21Cl2F3N2O6/c1-2-44-31(43)19-6-3-5-17(13-19)16-45-26-14-18(30(41)42)9-11-21(26)28-22-15-20(33)10-12-25(22)39(38-28)29(40)27-23(32(35,36)37)7-4-8-24(27)34/h3-15H,2,16H2,1H3,(H,41,42)" 
A1IK6 InChIKey         InChI                1.06  CBDPXAPAJVZWSQ-UHFFFAOYSA-N                                                                                                                                                                          
A1IK6 SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1"                                                                                                                   
A1IK6 SMILES           CACTVS               3.385 "CCOC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1"                                                                                                                   
A1IK6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                   
A1IK6 SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IK6 
_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        "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(3-ethoxycarbonylphenyl)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 
A1IK6 "Create component" 2024-08-14 PDBE 
A1IK6 "Initial release"  2025-08-20 RCSB 
# 
