data_A1IP5
# 
_chem_comp.id                                    A1IP5 
_chem_comp.name                                  "3-[(3-carboxyphenyl)methoxy]-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                     2024-09-30 
_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                        629.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IP5 
_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        9GX2 
_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 
A1IP5 N1  N1  N  0 1 Y N N N N N 36.549 -6.885  37.480 0.254  0.408  -0.155 N1  A1IP5 1  
A1IP5 C6  C1  C  0 1 Y N N N N N 38.112 -9.344  42.792 1.000  -3.898 1.082  C6  A1IP5 2  
A1IP5 C2  C2  C  0 1 Y N N N N N 40.347 -9.587  43.659 -1.139 -4.919 0.697  C2  A1IP5 3  
A1IP5 O2  O1  O  0 1 N N N N N N 41.570 -11.608 43.396 -3.307 -5.959 0.240  O2  A1IP5 4  
A1IP5 C4  C3  C  0 1 Y N N N N N 39.126 -7.558  44.048 -0.254 -4.787 2.925  C4  A1IP5 5  
A1IP5 C7  C4  C  0 1 N N N N N N 36.971 -9.938  42.025 2.231  -3.204 0.559  C7  A1IP5 6  
A1IP5 C5  C5  C  0 1 Y N N N N N 38.048 -8.070  43.347 0.873  -4.150 2.437  C5  A1IP5 7  
A1IP5 N2  N2  N  0 1 Y N N N N N 36.621 -5.522  37.689 -0.739 1.275  0.311  N2  A1IP5 8  
A1IP5 O4  O2  O  0 1 N N N N N N 33.917 -13.447 37.963 6.664  -2.606 -1.172 O4  A1IP5 9  
A1IP5 O6  O3  O  0 1 N N N N N N 37.367 -3.517  36.935 -2.624 0.543  1.227  O6  A1IP5 10 
A1IP5 C8  C6  C  0 1 Y N N N N N 36.175 -9.687  39.788 2.956  -1.038 -0.100 C8  A1IP5 11 
A1IP5 C1  C7  C  0 1 N N N N N N 41.587 -10.423 43.845 -2.211 -5.333 -0.232 C1  A1IP5 12 
A1IP5 C10 C8  C  0 1 Y N N N N N 35.236 -11.608 38.675 5.174  -0.817 -1.005 C10 A1IP5 13 
A1IP5 C11 C9  C  0 1 N N N N N N 34.847 -13.060 38.713 6.471  -1.422 -1.367 C11 A1IP5 14 
A1IP5 C12 C10 C  0 1 Y N N N N N 34.963 -10.827 37.560 4.951  0.544  -1.229 C12 A1IP5 15 
A1IP5 C13 C11 C  0 1 Y N N N N N 35.300 -9.486  37.558 3.743  1.111  -0.892 C13 A1IP5 16 
A1IP5 C14 C12 C  0 1 Y N N N N N 35.931 -8.892  38.657 2.737  0.327  -0.326 C14 A1IP5 17 
A1IP5 C15 C13 C  0 1 Y N N N N N 36.175 -7.441  38.618 1.438  0.938  0.034  C15 A1IP5 18 
A1IP5 C16 C14 C  0 1 N N N N N N 36.970 -4.632  36.675 -2.065 1.038  0.269  C16 A1IP5 19 
A1IP5 C17 C15 C  0 1 Y N N N N N 36.771 -5.145  35.286 -2.838 1.382  -0.941 C17 A1IP5 20 
A1IP5 C18 C16 C  0 1 Y N N N N N 35.483 -5.474  34.871 -2.184 1.865  -2.078 C18 A1IP5 21 
A1IP5 C19 C17 C  0 1 Y N N N N N 35.232 -5.938  33.591 -2.914 2.184  -3.207 C19 A1IP5 22 
A1IP5 C20 C18 C  0 1 Y N N N N N 36.286 -6.112  32.726 -4.288 2.026  -3.212 C20 A1IP5 23 
A1IP5 C21 C19 C  0 1 Y N N N N N 37.574 -5.798  33.115 -4.941 1.547  -2.089 C21 A1IP5 24 
A1IP5 C22 C20 C  0 1 Y N N N N N 37.833 -5.323  34.395 -4.225 1.219  -0.958 C22 A1IP5 25 
A1IP5 C23 C21 C  0 1 N N N N N N 39.249 -5.004  34.771 -4.938 0.692  0.261  C23 A1IP5 26 
A1IP5 C24 C22 C  0 1 Y N N N N N 36.228 -5.193  38.979 -0.146 2.411  0.821  C24 A1IP5 27 
A1IP5 C25 C23 C  0 1 Y N N N N N 36.112 -3.968  39.635 -0.642 3.573  1.401  C25 A1IP5 28 
A1IP5 C26 C24 C  0 1 Y N N N N N 35.651 -3.980  40.929 0.227  4.555  1.822  C26 A1IP5 29 
A1IP5 C27 C25 C  0 1 Y N N N N N 35.346 -5.192  41.551 1.599  4.396  1.674  C27 A1IP5 30 
A1IP5 C28 C26 C  0 1 Y N N N N N 35.479 -6.414  40.926 2.110  3.252  1.101  C28 A1IP5 31 
A1IP5 C29 C27 C  0 1 Y N N N N N 35.918 -6.417  39.595 1.242  2.249  0.670  C29 A1IP5 32 
A1IP5 C3  C28 C  0 1 Y N N N N N 40.273 -8.313  44.205 -1.258 -5.176 2.064  C3  A1IP5 33 
A1IP5 C30 C29 C  0 1 Y N N N N N 39.262 -10.095 42.958 0.001  -4.276 0.210  C30 A1IP5 34 
A1IP5 C9  C30 C  0 1 Y N N N N N 35.835 -11.026 39.791 4.169  -1.606 -0.438 C9  A1IP5 35 
A1IP5 F1  F1  F  0 1 N N N N N N 40.126 -5.672  34.037 -6.311 0.618  0.003  F1  A1IP5 36 
A1IP5 F2  F2  F  0 1 N N N N N N 39.538 -5.324  36.025 -4.453 -0.584 0.570  F2  A1IP5 37 
A1IP5 F3  F3  F  0 1 N N N N N N 39.520 -3.727  34.661 -4.712 1.551  1.342  F3  A1IP5 38 
A1IP5 O1  O4  O  0 1 N N N N N N 42.547 -9.885  44.461 -2.104 -5.109 -1.421 O1  A1IP5 39 
A1IP5 O3  O5  O  0 1 N N N N N N 36.785 -9.123  40.863 1.979  -1.801 0.456  O3  A1IP5 40 
A1IP5 O5  O6  O  0 1 N N N N N N 35.404 -13.790 39.559 7.439  -0.662 -1.914 O5  A1IP5 41 
A1IP5 CL1 CL1 CL 0 0 N N N N N N 34.135 -5.277  35.931 -0.460 2.066  -2.072 CL1 A1IP5 42 
A1IP5 CL2 CL2 CL 0 0 N N N N N N 34.784 -5.128  43.206 2.676  5.647  2.212  CL2 A1IP5 43 
A1IP5 H16 H1  H  0 1 N N N N N N 42.396 -12.034 43.594 -3.981 -6.210 -0.407 H16 A1IP5 44 
A1IP5 H2  H2  H  0 1 N N N N N N 39.071 -6.567  44.473 -0.346 -4.981 3.984  H2  A1IP5 45 
A1IP5 H4  H3  H  0 1 N N N N N N 37.210 -10.970 41.729 3.063  -3.374 1.243  H4  A1IP5 46 
A1IP5 H5  H4  H  0 1 N N N N N N 36.059 -9.935  42.640 2.483  -3.601 -0.424 H5  A1IP5 47 
A1IP5 H3  H5  H  0 1 N N N N N N 37.153 -7.477  43.230 1.657  -3.849 3.116  H3  A1IP5 48 
A1IP5 H7  H6  H  0 1 N N N N N N 34.488 -11.266 36.695 5.729  1.153  -1.667 H7  A1IP5 49 
A1IP5 H8  H7  H  0 1 N N N N N N 35.072 -8.885  36.691 3.574  2.163  -1.066 H8  A1IP5 50 
A1IP5 H9  H8  H  0 1 N N N N N N 34.223 -6.160  33.277 -2.412 2.559  -4.086 H9  A1IP5 51 
A1IP5 H10 H9  H  0 1 N N N N N N 36.106 -6.498  31.733 -4.854 2.277  -4.097 H10 A1IP5 52 
A1IP5 H11 H10 H  0 1 N N N N N N 38.388 -5.923  32.417 -6.014 1.426  -2.101 H11 A1IP5 53 
A1IP5 H12 H11 H  0 1 N N N N N N 36.375 -3.043  39.143 -1.707 3.705  1.520  H12 A1IP5 54 
A1IP5 H13 H12 H  0 1 N N N N N N 35.524 -3.051  41.465 -0.162 5.457  2.272  H13 A1IP5 55 
A1IP5 H14 H13 H  0 1 N N N N N N 35.253 -7.335  41.443 3.177  3.133  0.987  H14 A1IP5 56 
A1IP5 H1  H14 H  0 1 N N N N N N 41.112 -7.911  44.753 -2.138 -5.673 2.446  H1  A1IP5 57 
A1IP5 H15 H15 H  0 1 N N N N N N 39.316 -11.088 42.537 0.099  -4.074 -0.846 H15 A1IP5 58 
A1IP5 H6  H16 H  0 1 N N N N N N 36.035 -11.627 40.666 4.341  -2.658 -0.265 H6  A1IP5 59 
A1IP5 H17 H17 H  0 1 N N N N N N 35.015 -14.656 39.536 8.271  -1.103 -2.135 H17 A1IP5 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 
A1IP5 O1  C1  DOUB N N 1  
A1IP5 C1  O2  SING N N 2  
A1IP5 C1  C2  SING N N 3  
A1IP5 C2  C3  DOUB Y N 4  
A1IP5 C3  C4  SING Y N 5  
A1IP5 C4  C5  DOUB Y N 6  
A1IP5 C5  C6  SING Y N 7  
A1IP5 C6  C7  SING N N 8  
A1IP5 C7  O3  SING N N 9  
A1IP5 O3  C8  SING N N 10 
A1IP5 C8  C9  DOUB Y N 11 
A1IP5 C9  C10 SING Y N 12 
A1IP5 C10 C11 SING N N 13 
A1IP5 C11 O4  DOUB N N 14 
A1IP5 C11 O5  SING N N 15 
A1IP5 C10 C12 DOUB Y N 16 
A1IP5 C12 C13 SING Y N 17 
A1IP5 C13 C14 DOUB Y N 18 
A1IP5 C14 C15 SING N N 19 
A1IP5 C15 N1  DOUB Y N 20 
A1IP5 N1  N2  SING Y N 21 
A1IP5 N2  C16 SING N N 22 
A1IP5 C16 O6  DOUB N N 23 
A1IP5 C16 C17 SING N N 24 
A1IP5 C17 C18 DOUB Y N 25 
A1IP5 C18 CL1 SING N N 26 
A1IP5 C18 C19 SING Y N 27 
A1IP5 C19 C20 DOUB Y N 28 
A1IP5 C20 C21 SING Y N 29 
A1IP5 C21 C22 DOUB Y N 30 
A1IP5 C22 C23 SING N N 31 
A1IP5 C23 F1  SING N N 32 
A1IP5 C23 F2  SING N N 33 
A1IP5 C23 F3  SING N N 34 
A1IP5 N2  C24 SING Y N 35 
A1IP5 C24 C25 DOUB Y N 36 
A1IP5 C25 C26 SING Y N 37 
A1IP5 C26 C27 DOUB Y N 38 
A1IP5 C27 CL2 SING N N 39 
A1IP5 C27 C28 SING Y N 40 
A1IP5 C28 C29 DOUB Y N 41 
A1IP5 C6  C30 DOUB Y N 42 
A1IP5 C2  C30 SING Y N 43 
A1IP5 C8  C14 SING Y N 44 
A1IP5 C15 C29 SING Y N 45 
A1IP5 C17 C22 SING Y N 46 
A1IP5 C24 C29 SING Y N 47 
A1IP5 O2  H16 SING N N 48 
A1IP5 C4  H2  SING N N 49 
A1IP5 C7  H4  SING N N 50 
A1IP5 C7  H5  SING N N 51 
A1IP5 C5  H3  SING N N 52 
A1IP5 C12 H7  SING N N 53 
A1IP5 C13 H8  SING N N 54 
A1IP5 C19 H9  SING N N 55 
A1IP5 C20 H10 SING N N 56 
A1IP5 C21 H11 SING N N 57 
A1IP5 C25 H12 SING N N 58 
A1IP5 C26 H13 SING N N 59 
A1IP5 C28 H14 SING N N 60 
A1IP5 C3  H1  SING N N 61 
A1IP5 C30 H15 SING N N 62 
A1IP5 C9  H6  SING N N 63 
A1IP5 O5  H17 SING N N 64 
# 
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 
A1IP5 InChI            InChI                1.06  "InChI=1S/C30H17Cl2F3N2O6/c31-18-8-10-23-20(13-18)26(36-37(23)27(38)25-21(30(33,34)35)5-2-6-22(25)32)19-9-7-17(29(41)42)12-24(19)43-14-15-3-1-4-16(11-15)28(39)40/h1-13H,14H2,(H,39,40)(H,41,42)" 
A1IP5 InChIKey         InChI                1.06  XHSUIRBEBQRQNC-UHFFFAOYSA-N                                                                                                                                                                       
A1IP5 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1"                                                                                                                  
A1IP5 SMILES           CACTVS               3.385 "OC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1"                                                                                                                  
A1IP5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                
A1IP5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)O)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IP5 
_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-[(3-carboxyphenyl)methoxy]-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 
A1IP5 "Create component" 2024-09-30 PDBE 
A1IP5 "Initial release"  2025-10-08 RCSB 
# 
