data_A1IP0
# 
_chem_comp.id                                    A1IP0 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-2-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                     2024-09-27 
_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                     A1IP0 
_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        9GWH 
_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 
A1IP0 N1  N1  N  0 1 Y N N N N N 18.054 18.531 15.150 -1.106 -0.041 0.030  N1  A1IP0 1  
A1IP0 C1  C1  C  0 1 N N N N N N 12.079 17.829 12.588 4.559  2.948  -1.513 C1  A1IP0 2  
A1IP0 O1  O1  O  0 1 N N N N N N 11.614 18.413 11.575 5.531  2.264  -1.258 O1  A1IP0 3  
A1IP0 N2  N2  N  0 1 Y N N N N N 19.440 18.449 15.181 -2.438 -0.077 0.454  N2  A1IP0 4  
A1IP0 C2  C2  C  0 1 Y N N N N N 13.536 17.953 12.878 3.215  2.493  -1.118 C2  A1IP0 5  
A1IP0 O2  O2  O  0 1 N N N N N N 11.404 17.143 13.398 4.712  4.122  -2.157 O2  A1IP0 6  
A1IP0 C3  C3  C  0 1 Y N N N N N 13.962 17.739 14.184 2.096  3.279  -1.411 C3  A1IP0 7  
A1IP0 O3  O3  O  0 1 N N N N N N 21.345 18.902 16.290 -4.306 -1.120 1.052  O3  A1IP0 8  
A1IP0 C4  C4  C  0 1 Y N N N N N 15.293 17.841 14.526 0.849  2.859  -1.047 C4  A1IP0 9  
A1IP0 C5  C5  C  0 1 Y N N N N N 16.242 18.182 13.571 0.682  1.643  -0.379 C5  A1IP0 10 
A1IP0 C6  C6  C  0 1 Y N N N N N 17.665 18.229 13.920 -0.674 1.196  0.013  C6  A1IP0 11 
A1IP0 C10 C7  C  0 1 Y N N N N N 18.086 17.543 19.298 -1.515 -4.554 0.681  C10 A1IP0 12 
A1IP0 C11 C8  C  0 1 Y N N N N N 18.033 18.664 20.092 -1.642 -4.953 -0.637 C11 A1IP0 13 
A1IP0 C12 C9  C  0 1 Y N N N N N 18.672 19.825 19.704 -2.267 -4.133 -1.559 C12 A1IP0 14 
A1IP0 C13 C10 C  0 1 Y N N N N N 19.355 19.899 18.495 -2.770 -2.909 -1.170 C13 A1IP0 15 
A1IP0 C14 C11 C  0 1 N N N N N N 20.036 21.199 18.153 -3.451 -2.018 -2.176 C14 A1IP0 16 
A1IP0 C15 C12 C  0 1 Y N N N N N 19.930 18.044 13.937 -2.865 1.207  0.716  C15 A1IP0 17 
A1IP0 C16 C13 C  0 1 Y N N N N N 21.215 17.806 13.449 -4.070 1.746  1.155  C16 A1IP0 18 
A1IP0 C17 C14 C  0 1 Y N N N N N 21.347 17.400 12.137 -4.191 3.107  1.327  C17 A1IP0 19 
A1IP0 C18 C15 C  0 1 Y N N N N N 20.216 17.262 11.326 -3.119 3.951  1.066  C18 A1IP0 20 
A1IP0 C19 C16 C  0 1 Y N N N N N 18.944 17.500 11.785 -1.918 3.437  0.630  C19 A1IP0 21 
A1IP0 C20 C17 C  0 1 Y N N N N N 18.798 17.898 13.119 -1.780 2.059  0.451  C20 A1IP0 22 
A1IP0 C21 C18 C  0 1 Y N N N N N 15.841 18.364 12.248 1.789  0.850  -0.081 C21 A1IP0 23 
A1IP0 C22 C19 C  0 1 Y N N N N N 14.505 18.259 11.900 3.055  1.268  -0.452 C22 A1IP0 24 
A1IP0 C7  C20 C  0 1 N N N N N N 20.150 18.725 16.370 -3.186 -1.191 0.584  C7  A1IP0 25 
A1IP0 C8  C21 C  0 1 Y N N N N N 19.421 18.753 17.678 -2.646 -2.497 0.159  C8  A1IP0 26 
A1IP0 C9  C22 C  0 1 Y N N N N N 18.781 17.589 18.100 -2.018 -3.333 1.087  C9  A1IP0 27 
A1IP0 F1  F1  F  0 1 N N N N N N 19.862 22.131 19.081 -3.452 -2.643 -3.428 F1  A1IP0 28 
A1IP0 F2  F2  F  0 1 N N N N N N 19.560 21.771 17.053 -4.770 -1.781 -1.773 F2  A1IP0 29 
A1IP0 F3  F3  F  0 1 N N N N N N 21.349 21.082 18.011 -2.765 -0.802 -2.263 F3  A1IP0 30 
A1IP0 CL1 CL1 CL 0 0 N N N N N N 18.818 16.145 17.123 -1.870 -2.838 2.744  CL1 A1IP0 31 
A1IP0 C23 C23 C  0 1 N N N N N N 15.055 18.436 9.543  3.895  -0.736 0.509  C23 A1IP0 32 
A1IP0 C24 C24 C  0 1 Y N N N N N 15.792 19.740 9.401  5.203  -1.449 0.735  C24 A1IP0 33 
A1IP0 C25 C25 C  0 1 Y N N N N N 17.142 19.759 9.085  5.924  -1.219 1.892  C25 A1IP0 34 
A1IP0 C26 C26 C  0 1 Y N N N N N 17.817 20.963 8.940  7.124  -1.873 2.099  C26 A1IP0 35 
A1IP0 C27 C27 C  0 1 Y N N N N N 17.153 22.158 9.124  7.603  -2.757 1.150  C27 A1IP0 36 
A1IP0 C28 C28 C  0 1 Y N N N N N 15.812 22.153 9.438  6.881  -2.987 -0.007 C28 A1IP0 37 
A1IP0 C29 C29 C  0 1 Y N N N N N 15.134 20.949 9.569  5.679  -2.336 -0.212 C29 A1IP0 38 
A1IP0 O4  O4  O  0 1 N N N N N N 14.086 18.475 10.608 4.136  0.498  -0.170 O4  A1IP0 39 
A1IP0 CL2 CL2 CL 0 0 N N N N N N 20.414 16.760 9.663  -3.294 5.663  1.289  CL2 A1IP0 40 
A1IP0 H17 H1  H  0 1 N N N N N N 10.494 17.136 13.126 5.613  4.378  -2.395 H17 A1IP0 41 
A1IP0 H1  H2  H  0 1 N N N N N N 13.237 17.488 14.944 2.218  4.220  -1.926 H1  A1IP0 42 
A1IP0 H2  H3  H  0 1 N N N N N N 15.601 17.654 15.544 -0.012 3.470  -1.275 H2  A1IP0 43 
A1IP0 H3  H4  H  0 1 N N N N N N 17.590 16.634 19.605 -1.025 -5.199 1.395  H3  A1IP0 44 
A1IP0 H4  H5  H  0 1 N N N N N N 17.489 18.636 21.024 -1.251 -5.911 -0.948 H4  A1IP0 45 
A1IP0 H5  H6  H  0 1 N N N N N N 18.641 20.690 20.350 -2.362 -4.451 -2.587 H5  A1IP0 46 
A1IP0 H6  H7  H  0 1 N N N N N N 22.082 17.936 14.080 -4.909 1.098  1.361  H6  A1IP0 47 
A1IP0 H7  H8  H  0 1 N N N N N N 22.327 17.188 11.735 -5.128 3.522  1.669  H7  A1IP0 48 
A1IP0 H8  H9  H  0 1 N N N N N N 18.086 17.384 11.139 -1.087 4.096  0.426  H8  A1IP0 49 
A1IP0 H9  H10 H  0 1 N N N N N N 16.577 18.588 11.490 1.658  -0.090 0.435  H9  A1IP0 50 
A1IP0 H10 H11 H  0 1 N N N N N N 15.783 17.638 9.754  3.240  -1.362 -0.097 H10 A1IP0 51 
A1IP0 H11 H12 H  0 1 N N N N N N 14.535 18.217 8.598  3.420  -0.535 1.469  H11 A1IP0 52 
A1IP0 H12 H13 H  0 1 N N N N N N 17.673 18.828 8.950  5.550  -0.529 2.633  H12 A1IP0 53 
A1IP0 H13 H14 H  0 1 N N N N N N 18.866 20.964 8.682  7.688  -1.694 3.002  H13 A1IP0 54 
A1IP0 H14 H15 H  0 1 N N N N N N 17.683 23.094 9.022  8.541  -3.267 1.311  H14 A1IP0 55 
A1IP0 H15 H16 H  0 1 N N N N N N 15.288 23.086 9.582  7.256  -3.677 -0.749 H15 A1IP0 56 
A1IP0 H16 H17 H  0 1 N N N N N N 14.080 20.954 9.805  5.114  -2.518 -1.114 H16 A1IP0 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 
A1IP0 O1  C1  DOUB N N 1  
A1IP0 C1  O2  SING N N 2  
A1IP0 C1  C2  SING N N 3  
A1IP0 C2  C3  DOUB Y N 4  
A1IP0 C3  C4  SING Y N 5  
A1IP0 C4  C5  DOUB Y N 6  
A1IP0 C5  C6  SING N N 7  
A1IP0 C6  N1  DOUB Y N 8  
A1IP0 N1  N2  SING Y N 9  
A1IP0 N2  C7  SING N N 10 
A1IP0 C7  O3  DOUB N N 11 
A1IP0 C7  C8  SING N N 12 
A1IP0 C8  C9  DOUB Y N 13 
A1IP0 C9  CL1 SING N N 14 
A1IP0 C9  C10 SING Y N 15 
A1IP0 C10 C11 DOUB Y N 16 
A1IP0 C11 C12 SING Y N 17 
A1IP0 C12 C13 DOUB Y N 18 
A1IP0 C13 C14 SING N N 19 
A1IP0 C14 F1  SING N N 20 
A1IP0 C14 F2  SING N N 21 
A1IP0 C14 F3  SING N N 22 
A1IP0 N2  C15 SING Y N 23 
A1IP0 C15 C16 DOUB Y N 24 
A1IP0 C16 C17 SING Y N 25 
A1IP0 C17 C18 DOUB Y N 26 
A1IP0 C18 CL2 SING N N 27 
A1IP0 C18 C19 SING Y N 28 
A1IP0 C19 C20 DOUB Y N 29 
A1IP0 C5  C21 SING Y N 30 
A1IP0 C21 C22 DOUB Y N 31 
A1IP0 C22 O4  SING N N 32 
A1IP0 O4  C23 SING N N 33 
A1IP0 C23 C24 SING N N 34 
A1IP0 C24 C25 DOUB Y N 35 
A1IP0 C25 C26 SING Y N 36 
A1IP0 C26 C27 DOUB Y N 37 
A1IP0 C27 C28 SING Y N 38 
A1IP0 C28 C29 DOUB Y N 39 
A1IP0 C2  C22 SING Y N 40 
A1IP0 C24 C29 SING Y N 41 
A1IP0 C6  C20 SING Y N 42 
A1IP0 C8  C13 SING Y N 43 
A1IP0 C15 C20 SING Y N 44 
A1IP0 O2  H17 SING N N 45 
A1IP0 C3  H1  SING N N 46 
A1IP0 C4  H2  SING N N 47 
A1IP0 C10 H3  SING N N 48 
A1IP0 C11 H4  SING N N 49 
A1IP0 C12 H5  SING N N 50 
A1IP0 C16 H6  SING N N 51 
A1IP0 C17 H7  SING N N 52 
A1IP0 C19 H8  SING N N 53 
A1IP0 C21 H9  SING N N 54 
A1IP0 C23 H10 SING N N 55 
A1IP0 C23 H11 SING N N 56 
A1IP0 C25 H12 SING N N 57 
A1IP0 C26 H13 SING N N 58 
A1IP0 C27 H14 SING N N 59 
A1IP0 C28 H15 SING N N 60 
A1IP0 C29 H16 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 
A1IP0 InChI            InChI                1.06  "InChI=1S/C29H17Cl2F3N2O4/c30-18-10-12-23-20(14-18)26(35-36(23)27(37)25-21(29(32,33)34)7-4-8-22(25)31)17-9-11-19(28(38)39)24(13-17)40-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,38,39)" 
A1IP0 InChIKey         InChI                1.06  KUOOSJGBBCNFIV-UHFFFAOYSA-N                                                                                                                                                     
A1IP0 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(cc1OCc2ccccc2)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                        
A1IP0 SMILES           CACTVS               3.385 "OC(=O)c1ccc(cc1OCc2ccccc2)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                        
A1IP0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2C(=O)O)c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl"                                                                                                      
A1IP0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2C(=O)O)c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IP0 
_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]-2-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 
A1IP0 "Create component" 2024-09-27 PDBE 
A1IP0 "Initial release"  2025-10-08 RCSB 
# 
