data_A1IP1
# 
_chem_comp.id                                    A1IP1 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H30 Cl2 F3 N3 O6" 
_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                    2025-10-10 
_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                        692.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IP1 
_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        9GWG 
_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 
A1IP1 O2  O1  O  0 1 N N N N N N -5.356  -6.800  45.844 7.464  0.320  0.640  O2  A1IP1 1  
A1IP1 C11 C1  C  0 1 Y N N N N N -10.843 -10.597 40.066 0.073  -4.273 1.210  C11 A1IP1 2  
A1IP1 C12 C2  C  0 1 Y N N N N N -11.391 -11.245 38.959 -0.909 -5.266 1.168  C12 A1IP1 3  
A1IP1 C13 C3  C  0 1 N N N N N N -11.780 -12.694 39.079 -0.594 -6.635 1.622  C13 A1IP1 4  
A1IP1 C27 C4  C  0 1 Y N N N N N -10.563 -3.586  39.510 -3.191 1.082  -2.489 C27 A1IP1 5  
A1IP1 C14 C5  C  0 1 Y N N N N N -11.609 -10.540 37.781 -2.189 -4.964 0.696  C14 A1IP1 6  
A1IP1 C17 C6  C  0 1 Y N N N N N -10.444 -7.105  38.675 -1.828 -1.323 -0.145 C17 A1IP1 7  
A1IP1 C16 C7  C  0 1 Y N N N N N -10.676 -8.550  38.799 -1.508 -2.694 0.312  C16 A1IP1 8  
A1IP1 C18 C8  C  0 1 N N N N N N -9.696  -4.372  36.593 -1.899 2.177  0.130  C18 A1IP1 9  
A1IP1 C29 C9  C  0 1 Y N N N N N -11.280 -4.720  41.497 -3.596 -1.045 -3.531 C29 A1IP1 10 
A1IP1 C20 C10 C  0 1 Y N N N N N -11.142 -5.190  34.739 -3.949 2.001  1.535  C20 A1IP1 11 
A1IP1 C21 C11 C  0 1 Y N N N N N -11.365 -5.615  33.439 -4.891 2.575  2.366  C21 A1IP1 12 
A1IP1 C26 C12 C  0 1 Y N N N N N -10.433 -4.841  38.910 -2.592 0.441  -1.410 C26 A1IP1 13 
A1IP1 C25 C13 C  0 1 N N N N N N -7.372  -4.598  34.681 -1.736 4.994  0.774  C25 A1IP1 14 
A1IP1 C24 C14 C  0 1 Y N N N N N -8.784  -4.942  34.287 -2.845 4.141  1.335  C24 A1IP1 15 
A1IP1 C23 C15 C  0 1 Y N N N N N -9.023  -5.372  32.983 -3.796 4.701  2.162  C23 A1IP1 16 
A1IP1 C22 C16 C  0 1 Y N N N N N -10.301 -5.710  32.568 -4.815 3.920  2.679  C22 A1IP1 17 
A1IP1 C19 C17 C  0 1 Y N N N N N -9.862  -4.846  35.181 -2.914 2.783  1.014  C19 A1IP1 18 
A1IP1 C15 C18 C  0 1 Y N N N N N -11.264 -9.204  37.709 -2.486 -3.689 0.272  C15 A1IP1 19 
A1IP1 C28 C19 C  0 1 Y N N N N N -11.012 -3.534  40.810 -3.691 0.341  -3.537 C28 A1IP1 20 
A1IP1 N2  N1  N  0 1 Y N N N N N -10.103 -6.607  37.498 -1.563 -0.212 0.498  N2  A1IP1 21 
A1IP1 C7  C20 C  0 1 N N N N N N -7.380  -10.082 43.426 4.318  -1.604 1.847  C7  A1IP1 22 
A1IP1 C8  C21 C  0 1 N N N N N N -8.509  -9.148  42.972 2.944  -1.191 1.312  C8  A1IP1 23 
A1IP1 C9  C22 C  0 1 N N N N N N -8.586  -8.983  41.470 2.044  -2.424 1.214  C9  A1IP1 24 
A1IP1 C10 C23 C  0 1 Y N N N N N -10.496 -9.263  40.003 -0.225 -2.991 0.790  C10 A1IP1 25 
A1IP1 O4  O2  O  0 1 N N N N N N -12.552 -13.184 38.212 0.519  -6.897 2.033  O4  A1IP1 26 
A1IP1 C6  C24 C  0 1 N N N N N N -6.014  -9.417  43.431 5.205  -0.361 1.976  C6  A1IP1 27 
A1IP1 O1  O3  O  0 1 N N N N N N -4.473  -8.892  45.605 6.443  1.258  -1.093 O1  A1IP1 28 
A1IP1 N1  N2  N  0 1 N N N N N N -6.051  -8.165  44.182 5.244  0.329  0.680  N1  A1IP1 29 
A1IP1 C5  C25 C  0 1 N N N N N N -5.290  -7.867  45.266 6.422  0.625  0.095  C5  A1IP1 30 
A1IP1 C1  C26 C  0 1 N N N N N N -4.327  -8.599  48.028 8.507  0.235  -1.883 C1  A1IP1 31 
A1IP1 C2  C27 C  0 1 N N N N N N -3.539  -8.831  46.760 7.747  1.545  -1.664 C2  A1IP1 32 
A1IP1 C3  C28 C  0 1 N N N N N N -2.833  -10.163 46.856 7.570  2.262  -3.004 C3  A1IP1 33 
A1IP1 C4  C29 C  0 1 N N N N N N -2.533  -7.724  46.529 8.537  2.439  -0.707 C4  A1IP1 34 
A1IP1 C30 C30 C  0 1 Y N N N N N -11.137 -5.970  40.931 -3.012 -1.699 -2.470 C30 A1IP1 35 
A1IP1 C31 C31 C  0 1 Y N N N N N -10.712 -6.034  39.596 -2.502 -0.962 -1.400 C31 A1IP1 36 
A1IP1 C32 C32 C  0 1 N N N N N N -8.417  -7.809  43.712 3.102  -0.563 -0.074 C32 A1IP1 37 
A1IP1 C33 C33 C  0 1 N N N N N N -7.023  -7.210  43.662 3.975  0.691  0.034  C33 A1IP1 38 
A1IP1 F1  F1  F  0 1 N N N N N N -7.070  -4.983  35.912 -1.883 6.309  1.230  F1  A1IP1 39 
A1IP1 F2  F2  F  0 1 N N N N N N -7.112  -3.296  34.623 -0.501 4.490  1.195  F2  A1IP1 40 
A1IP1 F3  F3  F  0 1 N N N N N N -6.464  -5.193  33.915 -1.796 4.976  -0.623 F3  A1IP1 41 
A1IP1 N3  N3  N  0 1 Y N N N N N -10.042 -5.233  37.635 -2.013 0.887  -0.241 N3  A1IP1 42 
A1IP1 O3  O4  O  0 1 N N N N N N -9.941  -8.666  41.114 0.727  -2.023 0.830  O3  A1IP1 43 
A1IP1 O5  O5  O  0 1 N N N N N N -11.379 -13.310 40.096 -1.540 -7.593 1.582  O5  A1IP1 44 
A1IP1 O6  O6  O  0 1 N N N N N N -9.329  -3.257  36.898 -0.961 2.842  -0.262 O6  A1IP1 45 
A1IP1 CL1 CL1 CL 0 0 N N N N N N -12.518 -5.090  35.809 -4.046 0.313  1.143  CL1 A1IP1 46 
A1IP1 CL2 CL2 CL 0 0 N N N N N N -11.822 -4.599  43.152 -4.232 -1.958 -4.864 CL2 A1IP1 47 
A1IP1 H17 H1  H  0 1 N N N N N N -10.688 -11.146 40.983 1.062  -4.506 1.575  H17 A1IP1 48 
A1IP1 H23 H2  H  0 1 N N N N N N -10.318 -2.683  38.970 -3.269 2.159  -2.502 H23 A1IP1 49 
A1IP1 H18 H3  H  0 1 N N N N N N -12.046 -11.034 36.926 -2.947 -5.733 0.664  H18 A1IP1 50 
A1IP1 H20 H4  H  0 1 N N N N N N -12.362 -5.869  33.112 -5.690 1.971  2.773  H20 A1IP1 51 
A1IP1 H22 H5  H  0 1 N N N N N N -8.201  -5.443  32.286 -3.746 5.751  2.407  H22 A1IP1 52 
A1IP1 H21 H6  H  0 1 N N N N N N -10.464 -6.050  31.556 -5.555 4.363  3.329  H21 A1IP1 53 
A1IP1 H19 H7  H  0 1 N N N N N N -11.451 -8.655  36.798 -3.476 -3.458 -0.093 H19 A1IP1 54 
A1IP1 H24 H8  H  0 1 N N N N N N -11.156 -2.581  41.296 -4.159 0.842  -4.371 H24 A1IP1 55 
A1IP1 H13 H9  H  0 1 N N N N N N -7.346  -10.945 42.745 4.202  -2.072 2.824  H13 A1IP1 56 
A1IP1 H12 H10 H  0 1 N N N N N N -7.603  -10.429 44.446 4.779  -2.310 1.157  H12 A1IP1 57 
A1IP1 H14 H11 H  0 1 N N N N N N -9.452  -9.618  43.289 2.494  -0.466 1.990  H14 A1IP1 58 
A1IP1 H16 H12 H  0 1 N N N N N N -7.919  -8.168  41.152 2.447  -3.109 0.468  H16 A1IP1 59 
A1IP1 H15 H13 H  0 1 N N N N N N -8.283  -9.919  40.978 2.004  -2.923 2.182  H15 A1IP1 60 
A1IP1 H11 H14 H  0 1 N N N N N N -5.711  -9.207  42.395 4.792  0.305  2.733  H11 A1IP1 61 
A1IP1 H10 H15 H  0 1 N N N N N N -5.284  -10.096 43.896 6.213  -0.661 2.264  H10 A1IP1 62 
A1IP1 H3  H16 H  0 1 N N N N N N -4.845  -7.630  47.967 9.485  0.450  -2.312 H3  A1IP1 63 
A1IP1 H2  H17 H  0 1 N N N N N N -5.067  -9.403  48.152 8.632  -0.276 -0.928 H2  A1IP1 64 
A1IP1 H1  H18 H  0 1 N N N N N N -3.643  -8.595  48.889 7.943  -0.403 -2.565 H1  A1IP1 65 
A1IP1 H6  H19 H  0 1 N N N N N N -2.256  -10.340 45.936 7.007  1.624  -3.686 H6  A1IP1 66 
A1IP1 H4  H20 H  0 1 N N N N N N -2.152  -10.155 47.720 7.029  3.195  -2.848 H4  A1IP1 67 
A1IP1 H5  H21 H  0 1 N N N N N N -3.577  -10.964 46.982 8.549  2.477  -3.433 H5  A1IP1 68 
A1IP1 H9  H22 H  0 1 N N N N N N -1.977  -7.921  45.601 9.516  2.654  -1.136 H9  A1IP1 69 
A1IP1 H8  H23 H  0 1 N N N N N N -3.060  -6.762  46.443 7.996  3.372  -0.551 H8  A1IP1 70 
A1IP1 H7  H24 H  0 1 N N N N N N -1.831  -7.684  47.375 8.663  1.928  0.247  H7  A1IP1 71 
A1IP1 H25 H25 H  0 1 N N N N N N -11.345 -6.867  41.496 -2.949 -2.777 -2.464 H25 A1IP1 72 
A1IP1 H27 H26 H  0 1 N N N N N N -9.121  -7.102  43.250 3.575  -1.279 -0.746 H27 A1IP1 73 
A1IP1 H26 H27 H  0 1 N N N N N N -8.695  -7.968  44.764 2.121  -0.290 -0.464 H26 A1IP1 74 
A1IP1 H29 H28 H  0 1 N N N N N N -6.770  -6.963  42.620 3.462  1.444  0.632  H29 A1IP1 75 
A1IP1 H28 H29 H  0 1 N N N N N N -6.997  -6.295  44.272 4.172  1.086  -0.963 H28 A1IP1 76 
A1IP1 H30 H30 H  0 1 N N N N N N -11.747 -14.186 40.102 -1.287 -8.474 1.890  H30 A1IP1 77 
# 
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 
A1IP1 C1  C2  SING N N 1  
A1IP1 C2  C3  SING N N 2  
A1IP1 C2  C4  SING N N 3  
A1IP1 C2  O1  SING N N 4  
A1IP1 O1  C5  SING N N 5  
A1IP1 C5  O2  DOUB N N 6  
A1IP1 C5  N1  SING N N 7  
A1IP1 N1  C6  SING N N 8  
A1IP1 C6  C7  SING N N 9  
A1IP1 C7  C8  SING N N 10 
A1IP1 C8  C9  SING N N 11 
A1IP1 C9  O3  SING N N 12 
A1IP1 O3  C10 SING N N 13 
A1IP1 C10 C11 DOUB Y N 14 
A1IP1 C11 C12 SING Y N 15 
A1IP1 C12 C13 SING N N 16 
A1IP1 C13 O4  DOUB N N 17 
A1IP1 C13 O5  SING N N 18 
A1IP1 C12 C14 DOUB Y N 19 
A1IP1 C14 C15 SING Y N 20 
A1IP1 C15 C16 DOUB Y N 21 
A1IP1 C16 C17 SING N N 22 
A1IP1 C17 N2  DOUB Y N 23 
A1IP1 N2  N3  SING Y N 24 
A1IP1 N3  C18 SING N N 25 
A1IP1 C18 O6  DOUB N N 26 
A1IP1 C18 C19 SING N N 27 
A1IP1 C19 C20 DOUB Y N 28 
A1IP1 C20 CL1 SING N N 29 
A1IP1 C20 C21 SING Y N 30 
A1IP1 C21 C22 DOUB Y N 31 
A1IP1 C22 C23 SING Y N 32 
A1IP1 C23 C24 DOUB Y N 33 
A1IP1 C24 C25 SING N N 34 
A1IP1 C25 F1  SING N N 35 
A1IP1 C25 F2  SING N N 36 
A1IP1 C25 F3  SING N N 37 
A1IP1 N3  C26 SING Y N 38 
A1IP1 C26 C27 DOUB Y N 39 
A1IP1 C27 C28 SING Y N 40 
A1IP1 C28 C29 DOUB Y N 41 
A1IP1 C29 CL2 SING N N 42 
A1IP1 C29 C30 SING Y N 43 
A1IP1 C30 C31 DOUB Y N 44 
A1IP1 C8  C32 SING N N 45 
A1IP1 C32 C33 SING N N 46 
A1IP1 N1  C33 SING N N 47 
A1IP1 C10 C16 SING Y N 48 
A1IP1 C17 C31 SING Y N 49 
A1IP1 C19 C24 SING Y N 50 
A1IP1 C26 C31 SING Y N 51 
A1IP1 C11 H17 SING N N 52 
A1IP1 C27 H23 SING N N 53 
A1IP1 C14 H18 SING N N 54 
A1IP1 C21 H20 SING N N 55 
A1IP1 C23 H22 SING N N 56 
A1IP1 C22 H21 SING N N 57 
A1IP1 C15 H19 SING N N 58 
A1IP1 C28 H24 SING N N 59 
A1IP1 C7  H13 SING N N 60 
A1IP1 C7  H12 SING N N 61 
A1IP1 C8  H14 SING N N 62 
A1IP1 C9  H16 SING N N 63 
A1IP1 C9  H15 SING N N 64 
A1IP1 C6  H11 SING N N 65 
A1IP1 C6  H10 SING N N 66 
A1IP1 C1  H3  SING N N 67 
A1IP1 C1  H2  SING N N 68 
A1IP1 C1  H1  SING N N 69 
A1IP1 C3  H6  SING N N 70 
A1IP1 C3  H4  SING N N 71 
A1IP1 C3  H5  SING N N 72 
A1IP1 C4  H9  SING N N 73 
A1IP1 C4  H8  SING N N 74 
A1IP1 C4  H7  SING N N 75 
A1IP1 C30 H25 SING N N 76 
A1IP1 C32 H27 SING N N 77 
A1IP1 C32 H26 SING N N 78 
A1IP1 C33 H29 SING N N 79 
A1IP1 C33 H28 SING N N 80 
A1IP1 O5  H30 SING N N 81 
# 
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 
A1IP1 InChI            InChI                1.06  "InChI=1S/C33H30Cl2F3N3O6/c1-32(2,3)47-31(45)40-13-11-18(12-14-40)17-46-26-15-19(30(43)44)7-9-21(26)28-22-16-20(34)8-10-25(22)41(39-28)29(42)27-23(33(36,37)38)5-4-6-24(27)35/h4-10,15-16,18H,11-14,17H2,1-3H3,(H,43,44)" 
A1IP1 InChIKey         InChI                1.06  PZSJSVHBQVEBOM-UHFFFAOYSA-N                                                                                                                                                                                               
A1IP1 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)OC(=O)N1CCC(CC1)COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O"                                                                                                                                  
A1IP1 SMILES           CACTVS               3.385 "CC(C)(C)OC(=O)N1CCC(CC1)COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O"                                                                                                                                  
A1IP1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N1CCC(CC1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                                  
A1IP1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)N1CCC(CC1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IP1 
_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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]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 
A1IP1 "Create component" 2024-09-27 PDBE 
A1IP1 "Initial release"  2025-10-15 RCSB 
# 
