data_A1IP9
# 
_chem_comp.id                                    A1IP9 
_chem_comp.name                                  "4-[7-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                     A1IP9 
_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        9GWK 
_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 
A1IP9 C1  C1  C  0 1 N N N N N N 34.847 -12.930 39.013 -6.725 1.393  -1.036 C1  A1IP9 1  
A1IP9 C2  C2  C  0 1 Y N N N N N 35.214 -11.476 38.904 -5.292 1.306  -0.691 C2  A1IP9 2  
A1IP9 C3  C3  C  0 1 Y N N N N N 34.913 -10.730 37.767 -4.523 2.469  -0.601 C3  A1IP9 3  
A1IP9 C5  C4  C  0 1 Y N N N N N 35.919 -8.776  38.784 -2.597 1.148  -0.044 C5  A1IP9 4  
A1IP9 C6  C5  C  0 1 Y N N N N N 36.146 -7.322  38.781 -1.159 1.064  0.296  C6  A1IP9 5  
A1IP9 C7  C6  C  0 1 N N N N N N 36.939 -4.441  36.964 2.098  -0.221 0.016  C7  A1IP9 6  
A1IP9 C8  C7  C  0 1 Y N N N N N 36.760 -4.830  35.525 3.027  0.325  -0.992 C8  A1IP9 7  
A1IP9 C9  C8  C  0 1 Y N N N N N 35.472 -5.095  35.043 2.692  1.480  -1.704 C9  A1IP9 8  
A1IP9 C13 C9  C  0 1 Y N N N N N 37.843 -4.914  34.630 4.249  -0.307 -1.235 C13 A1IP9 9  
A1IP9 C14 C10 C  0 1 N N N N N N 39.270 -4.648  35.033 4.622  -1.550 -0.469 C14 A1IP9 10 
A1IP9 C16 C11 C  0 1 Y N N N N N 35.937 -3.974  40.124 1.807  2.062  2.125  C16 A1IP9 11 
A1IP9 C17 C12 C  0 1 Y N N N N N 35.460 -4.119  41.414 1.396  3.069  2.973  C17 A1IP9 12 
A1IP9 C19 C13 C  0 1 Y N N N N N 35.389 -6.502  41.143 -0.847 2.904  2.158  C19 A1IP9 13 
A1IP9 C20 C14 C  0 1 Y N N N N N 35.851 -6.368  39.813 -0.453 1.883  1.291  C20 A1IP9 14 
A1IP9 C22 C15 C  0 1 N N N N N N 37.177 -9.732  42.121 -3.608 -2.385 -0.111 C22 A1IP9 15 
A1IP9 C23 C16 C  0 1 Y N N N N N 38.283 -9.032  42.858 -2.828 -3.623 0.249  C23 A1IP9 16 
A1IP9 C26 C17 C  0 1 Y N N N N N 40.334 -7.740  44.223 -1.398 -5.896 0.909  C26 A1IP9 17 
A1IP9 C27 C18 C  0 1 Y N N N N N 39.044 -7.279  44.324 -1.431 -5.456 -0.401 C27 A1IP9 18 
A1IP9 C28 C19 C  0 1 Y N N N N N 38.019 -7.924  43.648 -2.147 -4.320 -0.731 C28 A1IP9 19 
A1IP9 C29 C20 C  0 1 Y N N N N N 35.836 -10.865 39.990 -4.707 0.060  -0.450 C29 A1IP9 20 
A1IP9 C10 C21 C  0 1 Y N N N N N 35.254 -5.441  33.721 3.567  1.985  -2.646 C10 A1IP9 21 
A1IP9 C11 C22 C  0 1 Y N N N N N 36.320 -5.524  32.859 4.772  1.350  -2.884 C11 A1IP9 22 
A1IP9 C12 C23 C  0 1 Y N N N N N 37.600 -5.262  33.306 5.113  0.208  -2.179 C12 A1IP9 23 
A1IP9 C15 C24 C  0 1 Y N N N N N 36.126 -5.088  39.299 0.886  1.458  1.274  C15 A1IP9 24 
A1IP9 C18 C25 C  0 1 Y N N N N N 35.200 -5.380  41.922 0.072  3.484  2.986  C18 A1IP9 25 
A1IP9 C21 C26 C  0 1 Y N N N N N 36.163 -9.526  39.948 -3.366 -0.020 -0.128 C21 A1IP9 26 
A1IP9 C24 C27 C  0 1 Y N N N N N 39.590 -9.480  42.752 -2.789 -4.059 1.560  C24 A1IP9 27 
A1IP9 C25 C28 C  0 1 Y N N N N N 40.608 -8.838  43.440 -2.074 -5.195 1.890  C25 A1IP9 28 
A1IP9 C4  C29 C  0 1 Y N N N N N 35.246 -9.389  37.718 -3.187 2.390  -0.280 C4  A1IP9 29 
A1IP9 F1  F1  F  0 1 N N N N N N 39.609 -3.376  34.920 5.882  -1.994 -0.886 F1  A1IP9 30 
A1IP9 F2  F2  F  0 1 N N N N N N 39.554 -5.046  36.275 4.660  -1.260 0.899  F2  A1IP9 31 
A1IP9 F3  F3  F  0 1 N N N N N N 40.151 -5.249  34.234 3.673  -2.549 -0.709 F3  A1IP9 32 
A1IP9 N1  N1  N  0 1 Y N N N N N 36.513 -6.681  37.684 -0.286 0.241  -0.233 N1  A1IP9 33 
A1IP9 N2  N2  N  0 1 Y N N N N N 36.546 -5.321  37.989 0.975  0.454  0.334  N2  A1IP9 34 
A1IP9 O1  O1  O  0 1 N N N N N N 33.971 -13.392 38.240 -7.395 0.383  -1.110 O1  A1IP9 35 
A1IP9 O2  O2  O  0 1 N N N N N N 35.377 -13.576 39.938 -7.291 2.595  -1.263 O2  A1IP9 36 
A1IP9 O3  O3  O  0 1 N N N N N N 37.421 -3.376  37.274 2.345  -1.279 0.561  O3  A1IP9 37 
A1IP9 O4  O4  O  0 1 N N N N N N 36.800 -8.928  40.996 -2.793 -1.230 0.101  O4  A1IP9 38 
A1IP9 CL1 CL1 CL 0 0 N N N N N N 34.067 -5.011  36.069 1.179  2.278  -1.405 CL1 A1IP9 39 
A1IP9 CL2 CL2 CL 0 0 N N N N N N 36.213 -2.339  39.617 3.466  1.551  2.118  CL2 A1IP9 40 
A1IP9 H1  H1  H  0 1 N N N N N N 34.421 -11.197 36.927 -4.977 3.432  -0.783 H1  A1IP9 41 
A1IP9 H6  H2  H  0 1 N N N N N N 35.290 -3.246  42.027 2.110  3.537  3.634  H6  A1IP9 42 
A1IP9 H8  H3  H  0 1 N N N N N N 35.184 -7.482  41.548 -1.875 3.234  2.174  H8  A1IP9 43 
A1IP9 H10 H4  H  0 1 N N N N N N 36.313 -9.865  42.788 -3.904 -2.434 -1.159 H10 A1IP9 44 
A1IP9 H9  H5  H  0 1 N N N N N N 37.527 -10.715 41.774 -4.498 -2.321 0.515  H9  A1IP9 45 
A1IP9 H13 H6  H  0 1 N N N N N N 41.131 -7.242  44.756 -0.839 -6.783 1.167  H13 A1IP9 46 
A1IP9 H14 H7  H  0 1 N N N N N N 38.827 -6.412  44.931 -0.899 -6.000 -1.167 H14 A1IP9 47 
A1IP9 H15 H8  H  0 1 N N N N N N 37.006 -7.560  43.738 -2.174 -3.977 -1.755 H15 A1IP9 48 
A1IP9 H16 H9  H  0 1 N N N N N N 36.064 -11.445 40.872 -5.302 -0.839 -0.516 H16 A1IP9 49 
A1IP9 H3  H10 H  0 1 N N N N N N 34.253 -5.644  33.370 3.310  2.877  -3.197 H3  A1IP9 50 
A1IP9 H4  H11 H  0 1 N N N N N N 36.156 -5.795  31.827 5.453  1.748  -3.622 H4  A1IP9 51 
A1IP9 H5  H12 H  0 1 N N N N N N 38.427 -5.329  32.615 6.056  -0.282 -2.370 H5  A1IP9 52 
A1IP9 H7  H13 H  0 1 N N N N N N 34.846 -5.486  42.937 -0.235 4.274  3.656  H7  A1IP9 53 
A1IP9 H11 H14 H  0 1 N N N N N N 39.817 -10.334 42.130 -3.318 -3.512 2.327  H11 A1IP9 54 
A1IP9 H12 H15 H  0 1 N N N N N N 41.622 -9.202  43.361 -2.044 -5.536 2.915  H12 A1IP9 55 
A1IP9 H2  H16 H  0 1 N N N N N N 34.984 -8.806  36.847 -2.595 3.290  -0.210 H2  A1IP9 56 
A1IP9 H17 H17 H  0 1 N N N N N N 35.016 -14.454 39.959 -8.232 2.602  -1.485 H17 A1IP9 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 
A1IP9 O1  C1  DOUB N N 1  
A1IP9 C1  O2  SING N N 2  
A1IP9 C1  C2  SING N N 3  
A1IP9 C2  C3  DOUB Y N 4  
A1IP9 C3  C4  SING Y N 5  
A1IP9 C4  C5  DOUB Y N 6  
A1IP9 C5  C6  SING N N 7  
A1IP9 C6  N1  DOUB Y N 8  
A1IP9 N1  N2  SING Y N 9  
A1IP9 N2  C7  SING N N 10 
A1IP9 C7  O3  DOUB N N 11 
A1IP9 C7  C8  SING N N 12 
A1IP9 C8  C9  DOUB Y N 13 
A1IP9 C9  CL1 SING N N 14 
A1IP9 C9  C10 SING Y N 15 
A1IP9 C10 C11 DOUB Y N 16 
A1IP9 C11 C12 SING Y N 17 
A1IP9 C12 C13 DOUB Y N 18 
A1IP9 C13 C14 SING N N 19 
A1IP9 C14 F1  SING N N 20 
A1IP9 C14 F2  SING N N 21 
A1IP9 C14 F3  SING N N 22 
A1IP9 N2  C15 SING Y N 23 
A1IP9 C15 C16 DOUB Y N 24 
A1IP9 C16 CL2 SING N N 25 
A1IP9 C16 C17 SING Y N 26 
A1IP9 C17 C18 DOUB Y N 27 
A1IP9 C18 C19 SING Y N 28 
A1IP9 C19 C20 DOUB Y N 29 
A1IP9 C5  C21 SING Y N 30 
A1IP9 C21 O4  SING N N 31 
A1IP9 O4  C22 SING N N 32 
A1IP9 C22 C23 SING N N 33 
A1IP9 C23 C24 DOUB Y N 34 
A1IP9 C24 C25 SING Y N 35 
A1IP9 C25 C26 DOUB Y N 36 
A1IP9 C26 C27 SING Y N 37 
A1IP9 C27 C28 DOUB Y N 38 
A1IP9 C21 C29 DOUB Y N 39 
A1IP9 C2  C29 SING Y N 40 
A1IP9 C6  C20 SING Y N 41 
A1IP9 C23 C28 SING Y N 42 
A1IP9 C8  C13 SING Y N 43 
A1IP9 C15 C20 SING Y N 44 
A1IP9 C3  H1  SING N N 45 
A1IP9 C17 H6  SING N N 46 
A1IP9 C19 H8  SING N N 47 
A1IP9 C22 H10 SING N N 48 
A1IP9 C22 H9  SING N N 49 
A1IP9 C26 H13 SING N N 50 
A1IP9 C27 H14 SING N N 51 
A1IP9 C28 H15 SING N N 52 
A1IP9 C29 H16 SING N N 53 
A1IP9 C10 H3  SING N N 54 
A1IP9 C11 H4  SING N N 55 
A1IP9 C12 H5  SING N N 56 
A1IP9 C18 H7  SING N N 57 
A1IP9 C24 H11 SING N N 58 
A1IP9 C25 H12 SING N N 59 
A1IP9 C4  H2  SING N N 60 
A1IP9 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 
A1IP9 InChI            InChI                1.06  "InChI=1S/C29H17Cl2F3N2O4/c30-21-10-5-9-20(29(32,33)34)24(21)27(37)36-26-19(8-4-11-22(26)31)25(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)" 
A1IP9 InChIKey         InChI                1.06  UWDSLRWKGRPNFB-UHFFFAOYSA-N                                                                                                                                                     
A1IP9 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5c(Cl)cccc35"                                                                                                      
A1IP9 SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5c(Cl)cccc35"                                                                                                      
A1IP9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cccc(c4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                      
A1IP9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cccc(c4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IP9 
_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-[7-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 
A1IP9 "Create component" 2024-09-30 PDBE 
A1IP9 "Initial release"  2025-10-08 RCSB 
# 
