data_A1IPX
# 
_chem_comp.id                                    A1IPX 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(2~{S})-oxan-2-yl]methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H21 Cl2 F3 N2 O5" 
_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                        593.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPX 
_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        9GWC 
_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 
A1IPX N1  N1  N  0 1 Y N N N N N 18.159 18.101 15.066 -0.032 0.119  -0.222 N1  A1IPX 1  
A1IPX C1  C1  C  0 1 N N N N N N 12.177 17.321 12.600 6.416  0.518  -1.533 C1  A1IPX 2  
A1IPX C6  C2  C  0 1 Y N N N N N 17.766 17.904 13.819 0.918  0.989  0.018  C6  A1IPX 3  
A1IPX C5  C3  C  0 1 Y N N N N N 16.336 17.860 13.501 2.337  0.866  -0.382 C5  A1IPX 4  
A1IPX C4  C4  C  0 1 Y N N N N N 15.502 17.162 14.383 2.981  1.934  -1.008 C4  A1IPX 5  
A1IPX N2  N2  N  0 1 Y N N N N N 19.533 17.997 15.085 -1.244 0.575  0.306  N2  A1IPX 6  
A1IPX C3  C5  C  0 1 Y N N N N N 14.162 16.998 14.102 4.301  1.821  -1.381 C3  A1IPX 7  
A1IPX C2  C6  C  0 1 Y N N N N N 13.631 17.503 12.923 5.001  0.637  -1.133 C2  A1IPX 8  
A1IPX O1  O1  O  0 1 N N N N N N 11.699 18.023 11.665 7.024  -0.512 -1.318 O1  A1IPX 9  
A1IPX O2  O2  O  0 1 N N N N N N 11.544 16.466 13.276 7.034  1.551  -2.138 O2  A1IPX 10 
A1IPX C7  C7  C  0 1 N N N N N N 20.227 18.126 16.295 -2.421 -0.077 0.236  C7  A1IPX 11 
A1IPX O3  O3  O  0 1 N N N N N N 21.432 18.242 16.257 -2.780 -0.783 1.157  O3  A1IPX 12 
A1IPX C8  C8  C  0 1 Y N N N N N 19.448 18.018 17.575 -3.275 0.067  -0.960 C8  A1IPX 13 
A1IPX C9  C9  C  0 1 Y N N N N N 18.811 16.813 17.892 -2.830 0.812  -2.055 C9  A1IPX 14 
A1IPX CL1 CL1 CL 0 0 N N N N N N 18.885 15.417 16.848 -1.270 1.573  -2.014 CL1 A1IPX 15 
A1IPX C10 C10 C  0 1 Y N N N N N 18.111 16.661 19.078 -3.634 0.941  -3.171 C10 A1IPX 16 
A1IPX C11 C11 C  0 1 Y N N N N N 18.027 17.716 19.956 -4.877 0.335  -3.204 C11 A1IPX 17 
A1IPX C12 C12 C  0 1 Y N N N N N 18.638 18.917 19.670 -5.324 -0.404 -2.123 C12 A1IPX 18 
A1IPX C13 C13 C  0 1 Y N N N N N 19.352 19.085 18.488 -4.529 -0.547 -1.005 C13 A1IPX 19 
A1IPX C14 C14 C  0 1 N N N N N N 20.014 20.413 18.254 -5.015 -1.358 0.169  C14 A1IPX 20 
A1IPX F1  F1  F  0 1 N N N N N N 19.468 21.394 18.963 -5.079 -0.544 1.304  F1  A1IPX 21 
A1IPX F2  F2  F  0 1 N N N N N N 21.274 20.423 18.652 -6.288 -1.867 -0.112 F2  A1IPX 22 
A1IPX F3  F3  F  0 1 N N N N N N 20.006 20.777 16.978 -4.131 -2.416 0.403  F3  A1IPX 23 
A1IPX C15 C15 C  0 1 Y N N N N N 20.023 17.647 13.829 -1.043 1.799  0.908  C15 A1IPX 24 
A1IPX C16 C16 C  0 1 Y N N N N N 21.306 17.393 13.340 -1.880 2.687  1.576  C16 A1IPX 25 
A1IPX C17 C17 C  0 1 Y N N N N N 21.431 17.024 12.017 -1.370 3.863  2.080  C17 A1IPX 26 
A1IPX C18 C18 C  0 1 Y N N N N N 20.301 16.948 11.200 -0.024 4.173  1.928  C18 A1IPX 27 
A1IPX CL2 CL2 CL 0 0 N N N N N N 20.492 16.493 9.519  0.596  5.661  2.572  CL2 A1IPX 28 
A1IPX C19 C19 C  0 1 Y N N N N N 19.036 17.238 11.655 0.820  3.307  1.270  C19 A1IPX 29 
A1IPX C20 C20 C  0 1 Y N N N N N 18.890 17.576 13.004 0.318  2.111  0.754  C20 A1IPX 30 
A1IPX C21 C21 C  0 1 Y N N N N N 15.803 18.314 12.280 3.036  -0.320 -0.127 C21 A1IPX 31 
A1IPX O4  O4  O  0 1 N N N N N N 16.619 18.965 11.394 2.412  -1.359 0.488  O4  A1IPX 32 
A1IPX C22 C22 C  0 1 N N N N N N 16.092 20.162 10.798 3.149  -2.577 0.612  C22 A1IPX 33 
A1IPX C23 C23 C  0 1 N N S N N N 16.757 20.493 9.492  2.249  -3.659 1.213  C23 A1IPX 34 
A1IPX C24 C24 C  0 1 N N N N N N 18.149 19.914 9.340  3.070  -4.927 1.460  C24 A1IPX 35 
A1IPX C25 C25 C  0 1 N N N N N N 18.856 20.495 8.120  2.150  -6.023 2.005  C25 A1IPX 36 
A1IPX C26 C26 C  0 1 N N N N N N 18.786 22.001 8.135  1.006  -6.255 1.013  C26 A1IPX 37 
A1IPX C27 C27 C  0 1 N N N N N N 17.371 22.480 8.306  0.265  -4.935 0.784  C27 A1IPX 38 
A1IPX O5  O5  O  0 1 N N N N N N 16.772 21.923 9.484  1.184  -3.951 0.306  O5  A1IPX 39 
A1IPX C28 C28 C  0 1 Y N N N N N 14.457 18.156 12.013 4.360  -0.435 -0.506 C28 A1IPX 40 
A1IPX H1  H1  H  0 1 N N N N N N 15.912 16.748 15.292 2.443  2.850  -1.201 H1  A1IPX 41 
A1IPX H2  H2  H  0 1 N N N N N N 13.525 16.476 14.800 4.798  2.649  -1.865 H2  A1IPX 42 
A1IPX H3  H3  H  0 1 N N N N N N 10.644 16.427 12.975 7.962  1.426  -2.382 H3  A1IPX 43 
A1IPX H4  H4  H  0 1 N N N N N N 17.635 15.720 19.311 -3.292 1.517  -4.018 H4  A1IPX 44 
A1IPX H5  H5  H  0 1 N N N N N N 17.477 17.602 20.878 -5.502 0.440  -4.079 H5  A1IPX 45 
A1IPX H6  H6  H  0 1 N N N N N N 18.562 19.736 20.370 -6.295 -0.874 -2.156 H6  A1IPX 46 
A1IPX H7  H7  H  0 1 N N N N N N 22.173 17.483 13.978 -2.928 2.455  1.699  H7  A1IPX 47 
A1IPX H8  H8  H  0 1 N N N N N N 22.405 16.793 11.612 -2.023 4.550  2.599  H8  A1IPX 48 
A1IPX H9  H9  H  0 1 N N N N N N 18.184 17.206 10.992 1.865  3.552  1.154  H9  A1IPX 49 
A1IPX H10 H10 H  0 1 N N N N N N 16.245 21.000 11.494 3.492  -2.896 -0.373 H10 A1IPX 50 
A1IPX H11 H11 H  0 1 N N N N N N 15.015 20.024 10.621 4.009  -2.417 1.262  H11 A1IPX 51 
A1IPX H12 H12 H  0 1 N N N N N N 16.129 20.121 8.669  1.836  -3.304 2.157  H12 A1IPX 52 
A1IPX H13 H13 H  0 1 N N N N N N 18.073 18.823 9.225  3.517  -5.260 0.523  H13 A1IPX 53 
A1IPX H14 H14 H  0 1 N N N N N N 18.736 20.148 10.240 3.856  -4.717 2.184  H14 A1IPX 54 
A1IPX H15 H15 H  0 1 N N N N N N 18.370 20.119 7.207  2.716  -6.946 2.130  H15 A1IPX 55 
A1IPX H16 H16 H  0 1 N N N N N N 19.910 20.182 8.130  1.741  -5.712 2.966  H16 A1IPX 56 
A1IPX H17 H17 H  0 1 N N N N N N 19.396 22.380 8.968  1.411  -6.614 0.067  H17 A1IPX 57 
A1IPX H18 H18 H  0 1 N N N N N N 19.183 22.388 7.185  0.316  -6.995 1.419  H18 A1IPX 58 
A1IPX H19 H19 H  0 1 N N N N N N 17.371 23.577 8.388  -0.524 -5.085 0.046  H19 A1IPX 59 
A1IPX H20 H20 H  0 1 N N N N N N 16.782 22.178 7.427  -0.175 -4.597 1.722  H20 A1IPX 60 
A1IPX H21 H21 H  0 1 N N N N N N 14.043 18.541 11.093 4.901  -1.349 -0.310 H21 A1IPX 61 
# 
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 
A1IPX C25 C26 SING N N 1  
A1IPX C25 C24 SING N N 2  
A1IPX C26 C27 SING N N 3  
A1IPX C27 O5  SING N N 4  
A1IPX C24 C23 SING N N 5  
A1IPX O5  C23 SING N N 6  
A1IPX C23 C22 SING N N 7  
A1IPX CL2 C18 SING N N 8  
A1IPX C22 O4  SING N N 9  
A1IPX C18 C19 DOUB Y N 10 
A1IPX C18 C17 SING Y N 11 
A1IPX O4  C21 SING N N 12 
A1IPX C19 C20 SING Y N 13 
A1IPX O1  C1  DOUB N N 14 
A1IPX C28 C21 DOUB Y N 15 
A1IPX C28 C2  SING Y N 16 
A1IPX C17 C16 DOUB Y N 17 
A1IPX C21 C5  SING Y N 18 
A1IPX C1  C2  SING N N 19 
A1IPX C1  O2  SING N N 20 
A1IPX C2  C3  DOUB Y N 21 
A1IPX C20 C6  SING Y N 22 
A1IPX C20 C15 DOUB Y N 23 
A1IPX C16 C15 SING Y N 24 
A1IPX C5  C6  SING N N 25 
A1IPX C5  C4  DOUB Y N 26 
A1IPX C6  N1  DOUB Y N 27 
A1IPX C15 N2  SING Y N 28 
A1IPX C3  C4  SING Y N 29 
A1IPX N1  N2  SING Y N 30 
A1IPX N2  C7  SING N N 31 
A1IPX O3  C7  DOUB N N 32 
A1IPX C7  C8  SING N N 33 
A1IPX CL1 C9  SING N N 34 
A1IPX F3  C14 SING N N 35 
A1IPX C8  C9  DOUB Y N 36 
A1IPX C8  C13 SING Y N 37 
A1IPX C9  C10 SING Y N 38 
A1IPX C14 C13 SING N N 39 
A1IPX C14 F2  SING N N 40 
A1IPX C14 F1  SING N N 41 
A1IPX C13 C12 DOUB Y N 42 
A1IPX C10 C11 DOUB Y N 43 
A1IPX C12 C11 SING Y N 44 
A1IPX C4  H1  SING N N 45 
A1IPX C3  H2  SING N N 46 
A1IPX O2  H3  SING N N 47 
A1IPX C10 H4  SING N N 48 
A1IPX C11 H5  SING N N 49 
A1IPX C12 H6  SING N N 50 
A1IPX C16 H7  SING N N 51 
A1IPX C17 H8  SING N N 52 
A1IPX C19 H9  SING N N 53 
A1IPX C22 H10 SING N N 54 
A1IPX C22 H11 SING N N 55 
A1IPX C23 H12 SING N N 56 
A1IPX C24 H13 SING N N 57 
A1IPX C24 H14 SING N N 58 
A1IPX C25 H15 SING N N 59 
A1IPX C25 H16 SING N N 60 
A1IPX C26 H17 SING N N 61 
A1IPX C26 H18 SING N N 62 
A1IPX C27 H19 SING N N 63 
A1IPX C27 H20 SING N N 64 
A1IPX C28 H21 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 
A1IPX InChI            InChI                1.06  "InChI=1S/C28H21Cl2F3N2O5/c29-16-8-10-22-19(13-16)25(34-35(22)26(36)24-20(28(31,32)33)5-3-6-21(24)30)18-9-7-15(27(37)38)12-23(18)40-14-17-4-1-2-11-39-17/h3,5-10,12-13,17H,1-2,4,11,14H2,(H,37,38)/t17-/m0/s1" 
A1IPX InChIKey         InChI                1.06  PAPIROLETHZWSC-KRWDZBQOSA-N                                                                                                                                                                                    
A1IPX SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OC[C@@H]2CCCCO2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                                                
A1IPX SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OC[CH]2CCCCO2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                                                  
A1IPX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OC[C@@H]5CCCCO5)C(=O)O)Cl)C(F)(F)F"                                                                                                                              
A1IPX SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCC5CCCCO5)C(=O)O)Cl)C(F)(F)F"                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IPX 
_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-[[(2~{S})-oxan-2-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 
A1IPX "Create component" 2024-09-27 PDBE 
A1IPX "Initial release"  2025-10-08 RCSB 
# 
