data_A1IPY
# 
_chem_comp.id                                    A1IPY 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(phenoxymethyl)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                     A1IPY 
_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        9GWI 
_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 
A1IPY C17 C1  C  0 1 Y N N N N N -25.211 16.805 12.015 1.621  3.287  -2.526 C17 A1IPY 1  
A1IPY C20 C2  C  0 1 Y N N N N N -27.765 17.456 12.915 -0.123 1.896  -0.882 C20 A1IPY 2  
A1IPY C22 C3  C  0 1 N N N N N N -30.115 18.927 11.030 -2.402 -1.426 -0.112 C22 A1IPY 3  
A1IPY C18 C4  C  0 1 Y N N N N N -26.345 16.563 11.239 0.310  3.720  -2.376 C18 A1IPY 4  
A1IPY C16 C5  C  0 1 Y N N N N N -25.347 17.395 13.255 2.069  2.166  -1.863 C16 A1IPY 5  
A1IPY C15 C6  C  0 1 Y N N N N N -26.632 17.701 13.704 1.204  1.459  -1.035 C15 A1IPY 6  
A1IPY C11 C7  C  0 1 Y N N N N N -28.488 18.502 19.758 5.136  0.373  3.090  C11 A1IPY 7  
A1IPY C3  C8  C  0 1 Y N N N N N -32.483 16.867 13.980 -4.003 2.240  1.440  C3  A1IPY 8  
A1IPY C8  C9  C  0 1 Y N N N N N -27.118 18.660 17.339 3.401  -0.124 0.988  C8  A1IPY 9  
A1IPY C12 C10 C  0 1 Y N N N N N -27.838 19.670 19.409 5.474  -0.557 2.123  C12 A1IPY 10 
A1IPY C1  C11 C  0 1 N N N N N N -34.486 17.070 12.465 -6.203 1.146  1.836  C1  A1IPY 11 
A1IPY C2  C12 C  0 1 Y N N N N N -33.034 17.308 12.779 -4.803 1.096  1.373  C2  A1IPY 12 
A1IPY C6  C13 C  0 1 Y N N N N N -28.904 17.897 13.657 -0.766 0.951  0.041  C6  A1IPY 13 
A1IPY C10 C14 C  0 1 Y N N N N N -28.460 17.409 18.922 3.936  1.057  3.013  C10 A1IPY 14 
A1IPY C9  C15 C  0 1 Y N N N N N -27.769 17.487 17.726 3.066  0.814  1.968  C9  A1IPY 15 
A1IPY C13 C16 C  0 1 Y N N N N N -27.148 19.773 18.204 4.618  -0.806 1.071  C13 A1IPY 16 
A1IPY C14 C17 C  0 1 N N N N N N -26.459 21.079 17.897 4.988  -1.820 0.020  C14 A1IPY 17 
A1IPY C19 C18 C  0 1 Y N N N N N -27.615 16.882 11.651 -0.561 3.037  -1.556 C19 A1IPY 18 
A1IPY C21 C19 C  0 1 Y N N N N N -30.877 18.174 12.088 -2.971 -0.141 0.434  C21 A1IPY 19 
A1IPY C23 C20 C  0 1 Y N N N N N -30.596 20.967 9.796  -3.114 -3.600 -0.759 C23 A1IPY 20 
A1IPY C24 C21 C  0 1 Y N N N N N -29.326 20.974 9.237  -4.094 -4.561 -0.961 C24 A1IPY 21 
A1IPY C25 C22 C  0 1 Y N N N N N -28.946 22.029 8.420  -3.765 -5.768 -1.547 C25 A1IPY 22 
A1IPY C26 C23 C  0 1 Y N N N N N -29.813 23.069 8.162  -2.461 -6.019 -1.932 C26 A1IPY 23 
A1IPY C27 C24 C  0 1 Y N N N N N -31.070 23.061 8.725  -1.483 -5.063 -1.732 C27 A1IPY 24 
A1IPY C28 C25 C  0 1 Y N N N N N -31.468 22.017 9.545  -1.806 -3.854 -1.146 C28 A1IPY 25 
A1IPY C29 C26 C  0 1 Y N N N N N -32.225 17.959 11.850 -4.276 -0.095 0.866  C29 A1IPY 26 
A1IPY C4  C27 C  0 1 Y N N N N N -31.147 17.091 14.243 -2.697 2.193  1.007  C4  A1IPY 27 
A1IPY C5  C28 C  0 1 Y N N N N N -30.333 17.776 13.325 -2.170 1.001  0.506  C5  A1IPY 28 
A1IPY C7  C29 C  0 1 N N N N N N -26.396 18.668 16.026 2.474  -0.394 -0.128 C7  A1IPY 29 
A1IPY F1  F1  F  0 1 N N N N N N -25.233 20.928 17.406 6.243  -2.363 0.317  F1  A1IPY 30 
A1IPY F2  F2  F  0 1 N N N N N N -27.077 21.791 16.967 4.031  -2.840 -0.003 F2  A1IPY 31 
A1IPY F3  F3  F  0 1 N N N N N N -26.331 21.867 18.971 5.035  -1.197 -1.232 F3  A1IPY 32 
A1IPY N1  N1  N  0 1 Y N N N N N -28.517 18.332 14.847 0.130  0.055  0.379  N1  A1IPY 33 
A1IPY N2  N2  N  0 1 Y N N N N N -27.122 18.268 14.881 1.344  0.330  -0.256 N2  A1IPY 34 
A1IPY O1  O1  O  0 1 N N N N N N -34.934 17.569 11.403 -6.898 0.152  1.777  O1  A1IPY 35 
A1IPY O2  O2  O  0 1 N N N N N N -35.148 16.365 13.269 -6.710 2.295  2.324  O2  A1IPY 36 
A1IPY O3  O3  O  0 1 N N N N N N -25.223 18.950 15.912 2.729  -1.270 -0.932 O3  A1IPY 37 
A1IPY O4  O4  O  0 1 N N N N N N -31.034 19.961 10.625 -3.436 -2.410 -0.188 O4  A1IPY 38 
A1IPY CL1 CL1 CL 0 0 N N N N N N -27.762 16.071 16.701 1.557  1.668  1.876  CL1 A1IPY 39 
A1IPY CL2 CL2 CL 0 0 N N N N N N -26.170 15.840 9.661  -0.235 5.132  -3.227 CL2 A1IPY 40 
A1IPY H7  H1  H  0 1 N N N N N N -24.233 16.532 11.647 2.294  3.831  -3.172 H7  A1IPY 41 
A1IPY H9  H2  H  0 1 N N N N N N -29.193 19.361 11.444 -1.996 -1.249 -1.108 H9  A1IPY 42 
A1IPY H10 H3  H  0 1 N N N N N N -29.864 18.270 10.184 -1.610 -1.781 0.546  H10 A1IPY 43 
A1IPY H6  H4  H  0 1 N N N N N N -24.481 17.614 13.862 3.090  1.836  -1.986 H6  A1IPY 44 
A1IPY H4  H5  H  0 1 N N N N N N -29.023 18.446 20.695 5.811  0.564  3.912  H4  A1IPY 45 
A1IPY H1  H6  H  0 1 N N N N N N -33.099 16.352 14.702 -4.410 3.162  1.827  H1  A1IPY 46 
A1IPY H5  H7  H  0 1 N N N N N N -27.865 20.515 20.081 6.411  -1.090 2.192  H5  A1IPY 47 
A1IPY H3  H8  H  0 1 N N N N N N -28.973 16.499 19.197 3.679  1.781  3.772  H3  A1IPY 48 
A1IPY H8  H9  H  0 1 N N N N N N -28.470 16.695 11.018 -1.579 3.377  -1.442 H8  A1IPY 49 
A1IPY H11 H10 H  0 1 N N N N N N -28.639 20.165 9.436  -5.112 -4.366 -0.660 H11 A1IPY 50 
A1IPY H12 H11 H  0 1 N N N N N N -27.959 22.035 7.981  -4.527 -6.517 -1.704 H12 A1IPY 51 
A1IPY H13 H12 H  0 1 N N N N N N -29.509 23.885 7.523  -2.206 -6.963 -2.390 H13 A1IPY 52 
A1IPY H14 H13 H  0 1 N N N N N N -31.751 23.875 8.526  -0.465 -5.261 -2.033 H14 A1IPY 53 
A1IPY H15 H14 H  0 1 N N N N N N -32.453 22.021 9.987  -1.042 -3.107 -0.990 H15 A1IPY 54 
A1IPY H16 H15 H  0 1 N N N N N N -32.659 18.304 10.923 -4.893 -0.980 0.814  H16 A1IPY 55 
A1IPY H2  H16 H  0 1 N N N N N N -30.720 16.734 15.169 -2.080 3.078  1.055  H2  A1IPY 56 
A1IPY H17 H17 H  0 1 N N N N N N -36.037 16.269 12.949 -7.633 2.279  2.615  H17 A1IPY 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 
A1IPY O1  C1  DOUB N N 1  
A1IPY C1  O2  SING N N 2  
A1IPY C1  C2  SING N N 3  
A1IPY C2  C3  DOUB Y N 4  
A1IPY C3  C4  SING Y N 5  
A1IPY C4  C5  DOUB Y N 6  
A1IPY C5  C6  SING N N 7  
A1IPY C6  N1  DOUB Y N 8  
A1IPY N1  N2  SING Y N 9  
A1IPY N2  C7  SING N N 10 
A1IPY C7  O3  DOUB N N 11 
A1IPY C7  C8  SING N N 12 
A1IPY C8  C9  DOUB Y N 13 
A1IPY C9  CL1 SING N N 14 
A1IPY C9  C10 SING Y N 15 
A1IPY C10 C11 DOUB Y N 16 
A1IPY C11 C12 SING Y N 17 
A1IPY C12 C13 DOUB Y N 18 
A1IPY C13 C14 SING N N 19 
A1IPY C14 F1  SING N N 20 
A1IPY C14 F2  SING N N 21 
A1IPY C14 F3  SING N N 22 
A1IPY N2  C15 SING Y N 23 
A1IPY C15 C16 DOUB Y N 24 
A1IPY C16 C17 SING Y N 25 
A1IPY C17 C18 DOUB Y N 26 
A1IPY C18 CL2 SING N N 27 
A1IPY C18 C19 SING Y N 28 
A1IPY C19 C20 DOUB Y N 29 
A1IPY C5  C21 SING Y N 30 
A1IPY C21 C22 SING N N 31 
A1IPY C22 O4  SING N N 32 
A1IPY O4  C23 SING N N 33 
A1IPY C23 C24 DOUB Y N 34 
A1IPY C24 C25 SING Y N 35 
A1IPY C25 C26 DOUB Y N 36 
A1IPY C26 C27 SING Y N 37 
A1IPY C27 C28 DOUB Y N 38 
A1IPY C21 C29 DOUB Y N 39 
A1IPY C2  C29 SING Y N 40 
A1IPY C6  C20 SING Y N 41 
A1IPY C23 C28 SING Y N 42 
A1IPY C8  C13 SING Y N 43 
A1IPY C15 C20 SING Y N 44 
A1IPY C17 H7  SING N N 45 
A1IPY C22 H9  SING N N 46 
A1IPY C22 H10 SING N N 47 
A1IPY C16 H6  SING N N 48 
A1IPY C11 H4  SING N N 49 
A1IPY C3  H1  SING N N 50 
A1IPY C12 H5  SING N N 51 
A1IPY C10 H3  SING N N 52 
A1IPY C19 H8  SING N N 53 
A1IPY C24 H11 SING N N 54 
A1IPY C25 H12 SING N N 55 
A1IPY C26 H13 SING N N 56 
A1IPY C27 H14 SING N N 57 
A1IPY C28 H15 SING N N 58 
A1IPY C29 H16 SING N N 59 
A1IPY C4  H2  SING N N 60 
A1IPY 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 
A1IPY InChI            InChI                1.06  "InChI=1S/C29H17Cl2F3N2O4/c30-18-10-12-24-21(14-18)26(35-36(24)27(37)25-22(29(32,33)34)7-4-8-23(25)31)20-11-9-16(28(38)39)13-17(20)15-40-19-5-2-1-3-6-19/h1-14H,15H2,(H,38,39)" 
A1IPY InChIKey         InChI                1.06  FCSSHVZAPAYBNL-UHFFFAOYSA-N                                                                                                                                                     
A1IPY SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(COc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                      
A1IPY SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(COc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                      
A1IPY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OCc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                      
A1IPY SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)OCc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IPY 
_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-(phenoxymethyl)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 
A1IPY "Create component" 2024-09-27 PDBE 
A1IPY "Initial release"  2025-10-08 RCSB 
# 
