data_A1IQC
# 
_chem_comp.id                                    A1IQC 
_chem_comp.name                                  "4-[4-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H17 Cl2 F3 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-30 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        585.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQC 
_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        9GX4 
_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 
A1IQC C1  C1  C  0 1 N N N N N N 34.957 -12.743 38.857 -6.325 0.774  -1.638 C1  A1IQC 1  
A1IQC C10 C2  C  0 1 Y N N N N N 35.346 -5.733  33.771 3.981  2.445  -2.205 C10 A1IQC 2  
A1IQC C11 C3  C  0 1 Y N N N N N 36.442 -5.890  32.959 5.264  1.952  -2.362 C11 A1IQC 3  
A1IQC C12 C4  C  0 1 Y N N N N N 37.706 -5.571  33.419 5.648  0.786  -1.722 C12 A1IQC 4  
A1IQC C13 C5  C  0 1 Y N N N N N 37.899 -5.099  34.713 4.753  0.107  -0.923 C13 A1IQC 5  
A1IQC C14 C6  C  0 1 N N N N N N 39.300 -4.764  35.149 5.173  -1.162 -0.228 C14 A1IQC 6  
A1IQC C15 C7  C  0 1 Y N N N N N 36.083 -4.863  39.289 1.020  1.332  1.360  C15 A1IQC 7  
A1IQC C16 C8  C  0 1 Y N N N N N 35.919 -3.633  39.921 1.802  1.945  2.333  C16 A1IQC 8  
A1IQC C17 C9  C  0 1 Y N N N N N 35.435 -3.659  41.211 1.231  2.840  3.210  C17 A1IQC 9  
A1IQC C18 C10 C  0 1 Y N N N N N 35.173 -4.845  41.880 -0.122 3.139  3.134  C18 A1IQC 10 
A1IQC C19 C11 C  0 1 Y N N N N N 35.348 -6.053  41.261 -0.915 2.542  2.179  C19 A1IQC 11 
A1IQC C2  C12 C  0 1 Y N N N N N 35.291 -11.279 38.912 -4.925 0.787  -1.172 C2  A1IQC 12 
A1IQC C20 C13 C  0 1 Y N N N N N 35.805 -6.078  39.938 -0.351 1.633  1.282  C20 A1IQC 13 
A1IQC C21 C14 C  0 1 Y N N N N N 36.405 -9.432  39.989 -2.964 -0.401 -0.445 C21 A1IQC 14 
A1IQC C22 C15 C  0 1 N N N N N N 37.854 -9.842  41.851 -3.112 -2.763 -0.218 C22 A1IQC 15 
A1IQC C23 C16 C  0 1 Y N N N N N 38.834 -9.097  42.708 -2.273 -3.934 0.226  C23 A1IQC 16 
A1IQC C24 C17 C  0 1 Y N N N N N 40.073 -9.646  42.992 -2.315 -4.355 1.542  C24 A1IQC 17 
A1IQC C25 C18 C  0 1 Y N N N N N 40.978 -8.966  43.793 -1.546 -5.429 1.948  C25 A1IQC 18 
A1IQC C26 C19 C  0 1 Y N N N N N 40.648 -7.736  44.316 -0.736 -6.083 1.039  C26 A1IQC 19 
A1IQC C27 C20 C  0 1 Y N N N N N 39.416 -7.186  44.044 -0.695 -5.662 -0.277 C27 A1IQC 20 
A1IQC C28 C21 C  0 1 Y N N N N N 38.509 -7.865  43.246 -1.467 -4.591 -0.685 C28 A1IQC 21 
A1IQC C29 C22 C  0 1 Y N N N N N 36.094 -10.777 39.937 -4.275 -0.415 -0.881 C29 A1IQC 22 
A1IQC C3  C23 C  0 1 Y N N N N N 34.787 -10.421 37.948 -4.248 2.001  -1.028 C3  A1IQC 23 
A1IQC C4  C24 C  0 1 Y N N N N N 35.089 -9.078  38.001 -2.941 2.015  -0.594 C4  A1IQC 24 
A1IQC C5  C25 C  0 1 Y N N N N N 35.910 -8.559  39.008 -2.290 0.818  -0.297 C5  A1IQC 25 
A1IQC C6  C26 C  0 1 Y N N N N N 36.111 -7.105  38.979 -0.886 0.835  0.170  C6  A1IQC 26 
A1IQC C7  C27 C  0 1 N N N N N N 36.925 -4.404  36.944 2.493  -0.120 0.100  C7  A1IQC 27 
A1IQC C8  C28 C  0 1 Y N N N N N 36.787 -4.932  35.551 3.455  0.598  -0.759 C8  A1IQC 28 
A1IQC C9  C29 C  0 1 Y N N N N N 35.519 -5.260  35.061 3.075  1.779  -1.403 C9  A1IQC 29 
A1IQC F1  F1  F  0 1 N N N N N N 39.549 -3.466  35.120 6.506  -1.447 -0.543 F1  A1IQC 30 
A1IQC F2  F2  F  0 1 N N N N N N 40.224 -5.292  34.353 5.046  -0.999 1.156  F2  A1IQC 31 
A1IQC F3  F3  F  0 1 N N N N N N 39.579 -5.179  36.375 4.358  -2.217 -0.650 F3  A1IQC 32 
A1IQC N1  N1  N  0 1 Y N N N N N 36.483 -6.564  37.831 0.106  0.142  -0.335 N1  A1IQC 33 
A1IQC N2  N2  N  0 1 Y N N N N N 36.508 -5.206  38.007 1.287  0.421  0.360  N2  A1IQC 34 
A1IQC O1  O1  O  0 1 N N N N N N 35.266 -13.447 39.847 -6.916 -0.280 -1.759 O1  A1IQC 35 
A1IQC O2  O2  O  0 1 N N N N N N 34.368 -13.165 37.828 -6.951 1.933  -1.924 O2  A1IQC 36 
A1IQC O3  O3  O  0 1 N N N N N N 37.416 -3.328  37.201 2.789  -1.201 0.572  O3  A1IQC 37 
A1IQC O4  O4  O  0 1 N N N N N N 37.209 -8.921  40.963 -2.329 -1.569 -0.161 O4  A1IQC 38 
A1IQC CL1 CL1 CL 0 0 N N N N N N 34.089 -5.076  36.032 1.470  2.407  -1.196 CL1 A1IQC 39 
A1IQC CL2 CL2 CL 0 0 N N N N N N 35.011 -7.511  42.152 -2.607 2.919  2.090  CL2 A1IQC 40 
A1IQC H3  H1  H  0 1 N N N N N N 34.359 -5.976  33.407 3.689  3.356  -2.708 H3  A1IQC 41 
A1IQC H4  H2  H  0 1 N N N N N N 36.316 -6.265  31.954 5.969  2.479  -2.987 H4  A1IQC 42 
A1IQC H5  H3  H  0 1 N N N N N N 38.556 -5.690  32.764 6.651  0.407  -1.850 H5  A1IQC 43 
A1IQC H6  H4  H  0 1 N N N N N N 36.159 -2.704  39.425 2.856  1.719  2.400  H6  A1IQC 44 
A1IQC H7  H5  H  0 1 N N N N N N 35.253 -2.723  41.719 1.842  3.314  3.964  H7  A1IQC 45 
A1IQC H8  H6  H  0 1 N N N N N N 34.826 -4.815  42.902 -0.556 3.843  3.829  H8  A1IQC 46 
A1IQC H10 H7  H  0 1 N N N N N N 37.101 -10.326 42.490 -3.452 -2.926 -1.240 H10 A1IQC 47 
A1IQC H9  H8  H  0 1 N N N N N N 38.385 -10.607 41.265 -3.974 -2.664 0.441  H9  A1IQC 48 
A1IQC H11 H9  H  0 1 N N N N N N 40.337 -10.612 42.586 -2.948 -3.845 2.252  H11 A1IQC 49 
A1IQC H12 H10 H  0 1 N N N N N N 41.943 -9.402  44.007 -1.578 -5.758 2.977  H12 A1IQC 50 
A1IQC H13 H11 H  0 1 N N N N N N 41.353 -7.205  44.938 -0.134 -6.922 1.357  H13 A1IQC 51 
A1IQC H14 H12 H  0 1 N N N N N N 39.155 -6.222  44.454 -0.061 -6.173 -0.988 H14 A1IQC 52 
A1IQC H15 H13 H  0 1 N N N N N N 37.542 -7.429  43.043 -1.438 -4.265 -1.714 H15 A1IQC 53 
A1IQC H16 H14 H  0 1 N N N N N N 36.475 -11.445 40.695 -4.797 -1.354 -0.996 H16 A1IQC 54 
A1IQC H1  H15 H  0 1 N N N N N N 34.159 -10.804 37.157 -4.750 2.929  -1.258 H1  A1IQC 55 
A1IQC H2  H16 H  0 1 N N N N N N 34.685 -8.414  37.252 -2.420 2.955  -0.484 H2  A1IQC 56 
A1IQC H17 H17 H  0 1 N N N N N N 34.196 -14.095 37.920 -7.867 1.874  -2.226 H17 A1IQC 57 
# 
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 
A1IQC O1  C1  DOUB N N 1  
A1IQC C1  O2  SING N N 2  
A1IQC C1  C2  SING N N 3  
A1IQC C2  C3  DOUB Y N 4  
A1IQC C3  C4  SING Y N 5  
A1IQC C4  C5  DOUB Y N 6  
A1IQC C5  C6  SING N N 7  
A1IQC C6  N1  DOUB Y N 8  
A1IQC N1  N2  SING Y N 9  
A1IQC N2  C7  SING N N 10 
A1IQC C7  O3  DOUB N N 11 
A1IQC C7  C8  SING N N 12 
A1IQC C8  C9  DOUB Y N 13 
A1IQC C9  CL1 SING N N 14 
A1IQC C9  C10 SING Y N 15 
A1IQC C10 C11 DOUB Y N 16 
A1IQC C11 C12 SING Y N 17 
A1IQC C12 C13 DOUB Y N 18 
A1IQC C13 C14 SING N N 19 
A1IQC C14 F1  SING N N 20 
A1IQC C14 F2  SING N N 21 
A1IQC C14 F3  SING N N 22 
A1IQC N2  C15 SING Y N 23 
A1IQC C15 C16 DOUB Y N 24 
A1IQC C16 C17 SING Y N 25 
A1IQC C17 C18 DOUB Y N 26 
A1IQC C18 C19 SING Y N 27 
A1IQC C19 CL2 SING N N 28 
A1IQC C19 C20 DOUB Y N 29 
A1IQC C5  C21 SING Y N 30 
A1IQC C21 O4  SING N N 31 
A1IQC O4  C22 SING N N 32 
A1IQC C22 C23 SING N N 33 
A1IQC C23 C24 DOUB Y N 34 
A1IQC C24 C25 SING Y N 35 
A1IQC C25 C26 DOUB Y N 36 
A1IQC C26 C27 SING Y N 37 
A1IQC C27 C28 DOUB Y N 38 
A1IQC C21 C29 DOUB Y N 39 
A1IQC C2  C29 SING Y N 40 
A1IQC C6  C20 SING Y N 41 
A1IQC C23 C28 SING Y N 42 
A1IQC C8  C13 SING Y N 43 
A1IQC C15 C20 SING Y N 44 
A1IQC C10 H3  SING N N 45 
A1IQC C11 H4  SING N N 46 
A1IQC C12 H5  SING N N 47 
A1IQC C16 H6  SING N N 48 
A1IQC C17 H7  SING N N 49 
A1IQC C18 H8  SING N N 50 
A1IQC C22 H10 SING N N 51 
A1IQC C22 H9  SING N N 52 
A1IQC C24 H11 SING N N 53 
A1IQC C25 H12 SING N N 54 
A1IQC C26 H13 SING N N 55 
A1IQC C27 H14 SING N N 56 
A1IQC C28 H15 SING N N 57 
A1IQC C29 H16 SING N N 58 
A1IQC C3  H1  SING N N 59 
A1IQC C4  H2  SING N N 60 
A1IQC O2  H17 SING N N 61 
# 
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 
A1IQC InChI            InChI                1.06  "InChI=1S/C29H17Cl2F3N2O4/c30-20-9-4-8-19(29(32,33)34)24(20)27(37)36-22-11-5-10-21(31)25(22)26(35-36)18-13-12-17(28(38)39)14-23(18)40-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,38,39)" 
A1IQC InChIKey         InChI                1.06  PETJBLABXNEIMR-UHFFFAOYSA-N                                                                                                                                                     
A1IQC SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cccc(Cl)c35"                                                                                                      
A1IQC SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cccc(Cl)c35"                                                                                                      
A1IQC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4c(cccc4Cl)n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C(=O)O"                                                                                                      
A1IQC SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4c(cccc4Cl)n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IQC 
_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-[4-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-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 
A1IQC "Create component" 2024-09-30 PDBE 
A1IQC "Initial release"  2025-10-08 RCSB 
# 
