data_A1IPU
# 
_chem_comp.id                                    A1IPU 
_chem_comp.name                                  "3-(1,3-benzodioxol-5-ylmethoxy)-4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H17 Cl2 F3 N2 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                    2025-10-03 
_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                        629.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPU 
_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        9GW7 
_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 
A1IPU C11 C1  C  0 1 Y N N N N N 18.079 17.997 19.742 -5.085 1.972  2.821  C11 A1IPU 1  
A1IPU C10 C2  C  0 1 Y N N N N N 18.154 16.928 18.868 -3.810 2.494  2.705  C10 A1IPU 2  
A1IPU C9  C3  C  0 1 Y N N N N N 18.833 17.078 17.672 -2.917 1.952  1.801  C9  A1IPU 3  
A1IPU C12 C4  C  0 1 Y N N N N N 18.660 19.206 19.426 -5.474 0.898  2.038  C12 A1IPU 4  
A1IPU C13 C5  C  0 1 Y N N N N N 19.324 19.372 18.216 -4.594 0.345  1.133  C13 A1IPU 5  
A1IPU C8  C6  C  0 1 Y N N N N N 19.426 18.287 17.338 -3.306 0.871  1.004  C8  A1IPU 6  
A1IPU C1  C7  C  0 1 N N N N N N 12.052 16.845 12.718 6.478  1.015  1.760  C1  A1IPU 7  
A1IPU N1  N1  N  0 1 Y N N N N N 18.032 18.143 14.916 0.031  0.511  0.474  N1  A1IPU 8  
A1IPU C5  C8  C  0 1 Y N N N N N 16.186 17.646 13.450 2.423  1.202  0.490  C5  A1IPU 9  
A1IPU C6  C9  C  0 1 Y N N N N N 17.614 17.816 13.704 1.012  1.270  0.048  C6  A1IPU 10 
A1IPU C7  C10 C  0 1 N N N N N N 20.151 18.369 16.039 -2.359 0.285  0.035  C7  A1IPU 11 
A1IPU C24 C11 C  0 1 Y N N N N N 17.818 19.605 8.648  2.408  -3.794 -1.789 C24 A1IPU 12 
A1IPU C26 C12 C  0 1 Y N N N N N 18.257 21.802 7.952  0.812  -5.550 -1.455 C26 A1IPU 13 
A1IPU C25 C13 C  0 1 Y N N N N N 18.639 20.491 7.946  1.641  -4.818 -2.301 C25 A1IPU 14 
A1IPU N2  N2  N  0 1 Y N N N N N 19.414 18.137 14.879 -1.159 0.865  -0.169 N2  A1IPU 15 
A1IPU C4  C14 C  0 1 Y N N N N N 15.428 16.940 14.387 3.090  2.365  0.877  C4  A1IPU 16 
A1IPU C3  C15 C  0 1 Y N N N N N 14.096 16.691 14.162 4.402  2.304  1.288  C3  A1IPU 17 
A1IPU O1  O1  O  0 1 N N N N N N 11.442 16.044 13.472 7.118  2.140  2.132  O1  A1IPU 18 
A1IPU C2  C16 C  0 1 Y N N N N N 13.499 17.121 12.992 5.070  1.077  1.319  C2  A1IPU 19 
A1IPU O2  O2  O  0 1 N N N N N N 11.568 17.417 11.713 7.059  -0.052 1.787  O2  A1IPU 20 
A1IPU C14 C17 C  0 1 N N N N N N 19.997 20.682 17.924 -5.020 -0.824 0.283  C14 A1IPU 21 
A1IPU C21 C18 C  0 1 Y N N N N N 15.596 18.018 12.239 3.088  -0.031 0.525  C21 A1IPU 22 
A1IPU C15 C19 C  0 1 Y N N N N N 19.874 17.725 13.634 -0.911 1.901  -1.045 C15 A1IPU 23 
A1IPU C20 C20 C  0 1 Y N N N N N 18.722 17.518 12.861 0.458  2.198  -0.946 C20 A1IPU 24 
A1IPU C19 C21 C  0 1 Y N N N N N 18.837 17.104 11.531 1.006  3.218  -1.727 C19 A1IPU 25 
A1IPU C23 C22 C  0 1 Y N N N N N 16.702 20.033 9.355  2.360  -3.487 -0.438 C23 A1IPU 26 
A1IPU C18 C23 C  0 1 Y N N N N N 20.102 16.867 11.059 0.198  3.925  -2.589 C18 A1IPU 27 
A1IPU C17 C24 C  0 1 Y N N N N N 21.252 17.069 11.824 -1.157 3.630  -2.685 C17 A1IPU 28 
A1IPU C16 C25 C  0 1 Y N N N N N 21.150 17.519 13.118 -1.711 2.627  -1.921 C16 A1IPU 29 
A1IPU C22 C26 C  0 1 N N N N N N 15.842 19.038 10.076 3.209  -2.367 0.107  C22 A1IPU 30 
A1IPU F1  F1  F  0 1 N N N N N N 19.627 21.684 18.744 -4.932 -0.475 -1.069 F1  A1IPU 31 
A1IPU F2  F2  F  0 1 N N N N N N 19.823 21.073 16.663 -4.183 -1.916 0.538  F2  A1IPU 32 
A1IPU F3  F3  F  0 1 N N N N N N 21.305 20.578 18.096 -6.341 -1.167 0.590  F3  A1IPU 33 
A1IPU O3  O3  O  0 1 N N N N N N 21.350 18.493 15.974 -2.661 -0.719 -0.578 O3  A1IPU 34 
A1IPU CL1 CL1 CL 0 0 N N N N N N 18.938 15.707 16.587 -1.317 2.610  1.655  CL1 A1IPU 35 
A1IPU CL2 CL2 CL 0 0 N N N N N N 20.288 16.321 9.414  0.875  5.194  -3.562 CL2 A1IPU 36 
A1IPU O4  O4  O  0 1 N N N N N N 16.392 18.683 11.359 2.439  -1.165 0.154  O4  A1IPU 37 
A1IPU C27 C27 C  0 1 Y N N N N N 17.146 22.235 8.643  0.759  -5.227 -0.090 C27 A1IPU 38 
A1IPU C28 C28 C  0 1 Y N N N N N 16.329 21.386 9.338  1.538  -4.201 0.412  C28 A1IPU 39 
A1IPU O5  O5  O  0 1 Y N N N N N 16.995 23.595 8.478  -0.121 -6.110 0.434  O5  A1IPU 40 
A1IPU C29 C29 C  0 1 Y N N N N N 18.078 24.008 7.639  -0.541 -6.886 -0.573 C29 A1IPU 41 
A1IPU O6  O6  O  0 1 Y N N N N N 18.879 22.866 7.335  -0.040 -6.567 -1.626 O6  A1IPU 42 
A1IPU C30 C30 C  0 1 Y N N N N N 14.253 17.785 12.034 4.407  -0.090 0.932  C30 A1IPU 43 
A1IPU H1  H1  H  0 1 N N N N N N 17.560 17.883 20.682 -5.779 2.400  3.529  H1  A1IPU 44 
A1IPU H2  H2  H  0 1 N N N N N N 17.688 15.986 19.116 -3.511 3.329  3.322  H2  A1IPU 45 
A1IPU H3  H3  H  0 1 N N N N N N 18.599 20.029 20.122 -6.470 0.492  2.138  H3  A1IPU 46 
A1IPU H4  H4  H  0 1 N N N N N N 18.059 18.552 8.641  3.055  -3.229 -2.444 H4  A1IPU 47 
A1IPU H5  H5  H  0 1 N N N N N N 19.526 20.158 7.428  1.683  -5.052 -3.355 H5  A1IPU 48 
A1IPU H6  H6  H  0 1 N N N N N N 15.893 16.587 15.296 2.575  3.315  0.854  H6  A1IPU 49 
A1IPU H7  H7  H  0 1 N N N N N N 13.515 16.159 14.900 4.916  3.206  1.587  H7  A1IPU 50 
A1IPU H8  H8  H  0 1 N N N N N N 10.550 15.935 13.164 8.038  2.049  2.413  H8  A1IPU 51 
A1IPU H9  H9  H  0 1 N N N N N N 17.968 16.976 10.903 2.058  3.451  -1.655 H9  A1IPU 52 
A1IPU H10 H10 H  0 1 N N N N N N 22.224 16.871 11.398 -1.780 4.192  -3.364 H10 A1IPU 53 
A1IPU H11 H11 H  0 1 N N N N N N 22.030 17.707 13.715 -2.764 2.404  -2.003 H11 A1IPU 54 
A1IPU H12 H12 H  0 1 N N N N N N 14.843 19.474 10.225 3.546  -2.623 1.112  H12 A1IPU 55 
A1IPU H13 H13 H  0 1 N N N N N N 15.758 18.130 9.462  4.074  -2.220 -0.539 H13 A1IPU 56 
A1IPU H14 H14 H  0 1 N N N N N N 15.444 21.738 9.847  1.497  -3.953 1.462  H14 A1IPU 57 
A1IPU H15 H15 H  0 1 N N N N N N 18.259 25.015 7.294  -1.253 -7.689 -0.462 H15 A1IPU 58 
A1IPU H16 H16 H  0 1 N N N N N N 13.784 18.122 11.121 4.922  -1.039 0.960  H16 A1IPU 59 
A1IPU H17 H17 H  0 1 N N N N N N 19.674 22.844 6.816  -0.213 -7.002 -2.472 H17 A1IPU 60 
# 
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 
A1IPU O6  C29 DOUB Y N 1  
A1IPU O6  C26 SING Y N 2  
A1IPU C29 O5  SING Y N 3  
A1IPU C25 C26 DOUB Y N 4  
A1IPU C25 C24 SING Y N 5  
A1IPU C26 C27 SING Y N 6  
A1IPU O5  C27 SING Y N 7  
A1IPU C27 C28 DOUB Y N 8  
A1IPU C24 C23 DOUB Y N 9  
A1IPU C28 C23 SING Y N 10 
A1IPU C23 C22 SING N N 11 
A1IPU CL2 C18 SING N N 12 
A1IPU C22 O4  SING N N 13 
A1IPU C18 C19 DOUB Y N 14 
A1IPU C18 C17 SING Y N 15 
A1IPU O4  C21 SING N N 16 
A1IPU C19 C20 SING Y N 17 
A1IPU O2  C1  DOUB N N 18 
A1IPU C17 C16 DOUB Y N 19 
A1IPU C30 C21 DOUB Y N 20 
A1IPU C30 C2  SING Y N 21 
A1IPU C21 C5  SING Y N 22 
A1IPU C1  C2  SING N N 23 
A1IPU C1  O1  SING N N 24 
A1IPU C20 C15 DOUB Y N 25 
A1IPU C20 C6  SING Y N 26 
A1IPU C2  C3  DOUB Y N 27 
A1IPU C16 C15 SING Y N 28 
A1IPU C5  C6  SING N N 29 
A1IPU C5  C4  DOUB Y N 30 
A1IPU C15 N2  SING Y N 31 
A1IPU C6  N1  DOUB Y N 32 
A1IPU C3  C4  SING Y N 33 
A1IPU N2  N1  SING Y N 34 
A1IPU N2  C7  SING N N 35 
A1IPU O3  C7  DOUB N N 36 
A1IPU C7  C8  SING N N 37 
A1IPU CL1 C9  SING N N 38 
A1IPU F2  C14 SING N N 39 
A1IPU C8  C9  DOUB Y N 40 
A1IPU C8  C13 SING Y N 41 
A1IPU C9  C10 SING Y N 42 
A1IPU C14 F3  SING N N 43 
A1IPU C14 C13 SING N N 44 
A1IPU C14 F1  SING N N 45 
A1IPU C13 C12 DOUB Y N 46 
A1IPU C10 C11 DOUB Y N 47 
A1IPU C12 C11 SING Y N 48 
A1IPU C11 H1  SING N N 49 
A1IPU C10 H2  SING N N 50 
A1IPU C12 H3  SING N N 51 
A1IPU C24 H4  SING N N 52 
A1IPU C25 H5  SING N N 53 
A1IPU C4  H6  SING N N 54 
A1IPU C3  H7  SING N N 55 
A1IPU O1  H8  SING N N 56 
A1IPU C19 H9  SING N N 57 
A1IPU C17 H10 SING N N 58 
A1IPU C16 H11 SING N N 59 
A1IPU C22 H12 SING N N 60 
A1IPU C22 H13 SING N N 61 
A1IPU C28 H14 SING N N 62 
A1IPU C29 H15 SING N N 63 
A1IPU C30 H16 SING N N 64 
A1IPU O6  H17 SING N N 65 
# 
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 
A1IPU InChI            InChI                1.06  "InChI=1S/C30H17Cl2F3N2O6/c31-17-6-8-22-19(12-17)27(36-37(22)28(38)26-20(30(33,34)35)2-1-3-21(26)32)18-7-5-16(29(39)40)11-24(18)41-13-15-4-9-23-25(10-15)43-14-42-23/h1-12,14,42H,13H2,(H,39,40)" 
A1IPU InChIKey         InChI                1.06  IMYWYUCUSTYKTL-UHFFFAOYSA-N                                                                                                                                                                       
A1IPU SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccc3[oH]coc3c2)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46"                                                                                                                
A1IPU SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccc3[oH]coc3c2)c1)c4nn(C(=O)c5c(Cl)cccc5C(F)(F)F)c6ccc(Cl)cc46"                                                                                                                
A1IPU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccc6c(c5)OC=[OH]6)C(=O)O)Cl)C(F)(F)F"                                                                                                           
A1IPU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccc6c(c5)OC=[OH]6)C(=O)O)Cl)C(F)(F)F"                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IPU 
_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        "3-(1,3-benzodioxol-5-ylmethoxy)-4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]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 
A1IPU "Create component" 2024-09-27 PDBE 
A1IPU "Initial release"  2025-10-08 RCSB 
# 
