data_A1IP4
# 
_chem_comp.id                                    A1IP4 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-(phenylazanylmethyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H18 Cl2 F3 N3 O3" 
_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                        584.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IP4 
_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        9GWN 
_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 
A1IP4 C6  C1  C  0 1 Y N N N N N -10.637 -6.629  38.656 1.343  0.579  0.083  C6  A1IP4 1  
A1IP4 C7  C2  C  0 1 N N N N N N -9.538  -3.982  36.717 -2.156 0.348  0.276  C7  A1IP4 2  
A1IP4 C8  C3  C  0 1 Y N N N N N -9.515  -4.643  35.373 -2.933 0.495  -0.970 C8  A1IP4 3  
A1IP4 C10 C4  C  0 1 Y N N N N N -10.692 -5.772  33.578 -3.042 1.078  -3.300 C10 A1IP4 4  
A1IP4 C12 C5  C  0 1 Y N N N N N -8.337  -5.408  33.414 -5.016 0.334  -2.155 C12 A1IP4 5  
A1IP4 C15 C6  C  0 1 Y N N N N N -10.762 -4.373  38.902 -0.392 1.944  0.732  C15 A1IP4 6  
A1IP4 C4  C7  C  0 1 Y N N N N N -11.183 -8.576  37.376 3.589  0.845  -0.962 C4  A1IP4 7  
A1IP4 C3  C8  C  0 1 Y N N N N N -11.508 -9.895  37.175 4.855  0.377  -1.230 C3  A1IP4 8  
A1IP4 C2  C9  C  0 1 Y N N N N N -11.527 -10.765 38.250 5.253  -0.873 -0.748 C2  A1IP4 9  
A1IP4 C1  C10 C  0 1 N N N N N N -11.907 -12.201 38.040 6.611  -1.375 -1.035 C1  A1IP4 10 
A1IP4 C22 C11 C  0 1 N N N N N N -10.575 -8.492  41.153 2.142  -2.011 1.083  C22 A1IP4 11 
A1IP4 C24 C12 C  0 1 Y N N N N N -7.870  -10.837 42.279 -0.540 -4.321 -0.160 C24 A1IP4 12 
A1IP4 C26 C13 C  0 1 Y N N N N N -8.663  -13.089 42.522 -1.543 -5.417 1.719  C26 A1IP4 13 
A1IP4 C28 C14 C  0 1 Y N N N N N -10.217 -11.315 42.111 0.181  -3.793 2.072  C28 A1IP4 14 
A1IP4 C20 C15 C  0 1 Y N N N N N -11.140 -5.584  39.505 1.008  1.910  0.607  C20 A1IP4 15 
A1IP4 C21 C16 C  0 1 Y N N N N N -10.885 -8.954  39.743 3.100  -1.177 0.271  C21 A1IP4 16 
A1IP4 C11 C17 C  0 1 Y N N N N N -9.516  -5.897  32.880 -4.391 0.772  -3.310 C11 A1IP4 17 
A1IP4 C13 C18 C  0 1 Y N N N N N -8.325  -4.786  34.657 -4.297 0.194  -0.987 C13 A1IP4 18 
A1IP4 C14 C19 C  0 1 N N N N N N -7.021  -4.275  35.197 -4.980 -0.284 0.268  C14 A1IP4 19 
A1IP4 C16 C20 C  0 1 Y N N N N N -11.053 -3.134  39.468 -1.010 3.094  1.212  C16 A1IP4 20 
A1IP4 C17 C21 C  0 1 Y N N N N N -11.776 -3.120  40.637 -0.250 4.188  1.561  C17 A1IP4 21 
A1IP4 C18 C22 C  0 1 Y N N N N N -12.144 -4.322  41.243 1.133  4.156  1.438  C18 A1IP4 22 
A1IP4 C19 C23 C  0 1 Y N N N N N -11.837 -5.555  40.715 1.765  3.027  0.965  C19 A1IP4 23 
A1IP4 C23 C24 C  0 1 Y N N N N N -9.172  -10.396 42.062 0.280  -3.601 0.700  C23 A1IP4 24 
A1IP4 C25 C25 C  0 1 Y N N N N N -7.625  -12.182 42.514 -1.450 -5.225 0.352  C25 A1IP4 25 
A1IP4 C27 C26 C  0 1 Y N N N N N -9.955  -12.657 42.326 -0.724 -4.706 2.577  C27 A1IP4 26 
A1IP4 C29 C27 C  0 1 Y N N N N N -11.219 -10.279 39.521 4.365  -1.647 0.005  C29 A1IP4 27 
A1IP4 C5  C28 C  0 1 Y N N N N N -10.844 -8.081  38.643 2.703  0.072  -0.210 C5  A1IP4 28 
A1IP4 C9  C29 C  0 1 Y N N N N N -10.689 -5.159  34.817 -2.308 0.942  -2.138 C9  A1IP4 29 
A1IP4 F1  F1  F  0 1 N N N N N N -6.741  -4.801  36.385 -6.334 -0.518 0.002  F1  A1IP4 30 
A1IP4 F2  F2  F  0 1 N N N N N N -5.992  -4.537  34.380 -4.379 -1.469 0.704  F2  A1IP4 31 
A1IP4 F3  F3  F  0 1 N N N N N N -7.047  -2.969  35.424 -4.863 0.692  1.263  F3  A1IP4 32 
A1IP4 N1  N1  N  0 1 Y N N N N N -10.088 -6.099  37.581 0.221  -0.080 -0.074 N1  A1IP4 33 
A1IP4 N2  N2  N  0 1 Y N N N N N -10.101 -4.738  37.737 -0.861 0.718  0.311  N2  A1IP4 34 
A1IP4 N3  N3  N  0 1 N N N N N N -9.407  -9.047  41.815 1.202  -2.686 0.185  N3  A1IP4 35 
A1IP4 O1  O1  O  0 1 N N N N N N -12.367 -12.480 36.892 6.957  -2.462 -0.616 O1  A1IP4 36 
A1IP4 O2  O2  O  0 1 N N N N N N -11.813 -12.993 39.028 7.467  -0.629 -1.760 O2  A1IP4 37 
A1IP4 O3  O3  O  0 1 N N N N N N -9.095  -2.882  36.964 -2.685 -0.108 1.271  O3  A1IP4 38 
A1IP4 CL1 CL1 CL 0 0 N N N N N N -12.208 -5.051  35.630 -0.615 1.326  -2.128 CL1 A1IP4 39 
A1IP4 CL2 CL2 CL 0 0 N N N N N N -13.023 -4.251  42.748 2.072  5.547  1.883  CL2 A1IP4 40 
A1IP4 H3  H1  H  0 1 N N N N N N -11.614 -6.150  33.161 -2.561 1.419  -4.205 H3  A1IP4 41 
A1IP4 H5  H2  H  0 1 N N N N N N -7.416  -5.511  32.859 -6.071 0.101  -2.169 H5  A1IP4 42 
A1IP4 H2  H3  H  0 1 N N N N N N -11.189 -7.900  36.533 3.282  1.813  -1.330 H2  A1IP4 43 
A1IP4 H1  H4  H  0 1 N N N N N N -11.747 -10.251 36.184 5.540  0.976  -1.812 H1  A1IP4 44 
A1IP4 H10 H5  H  0 1 N N N N N N -10.442 -7.401  41.117 2.700  -2.756 1.651  H10 A1IP4 45 
A1IP4 H9  H6  H  0 1 N N N N N N -11.449 -8.734  41.775 1.592  -1.368 1.769  H9  A1IP4 46 
A1IP4 H12 H7  H  0 1 N N N N N N -7.051  -10.133 42.264 -0.469 -4.171 -1.227 H12 A1IP4 47 
A1IP4 H14 H8  H  0 1 N N N N N N -8.463  -14.138 42.682 -2.250 -6.130 2.116  H14 A1IP4 48 
A1IP4 H16 H9  H  0 1 N N N N N N -11.235 -10.980 41.981 0.817  -3.234 2.743  H16 A1IP4 49 
A1IP4 H4  H10 H  0 1 N N N N N N -9.511  -6.378  31.913 -4.959 0.876  -4.222 H4  A1IP4 50 
A1IP4 H6  H11 H  0 1 N N N N N N -10.722 -2.216  39.005 -2.085 3.128  1.311  H6  A1IP4 51 
A1IP4 H7  H12 H  0 1 N N N N N N -12.059 -2.179  41.086 -0.734 5.079  1.933  H7  A1IP4 52 
A1IP4 H8  H13 H  0 1 N N N N N N -12.124 -6.467  41.218 2.840  3.006  0.871  H8  A1IP4 53 
A1IP4 H13 H14 H  0 1 N N N N N N -6.615  -12.521 42.692 -2.091 -5.782 -0.315 H13 A1IP4 54 
A1IP4 H15 H15 H  0 1 N N N N N N -10.768 -13.368 42.340 -0.793 -4.864 3.643  H15 A1IP4 55 
A1IP4 H17 H16 H  0 1 N N N N N N -11.242 -10.959 40.360 4.673  -2.613 0.377  H17 A1IP4 56 
A1IP4 H11 H17 H  0 1 N N N N N N -8.626  -8.740  41.271 1.219  -2.498 -0.766 H11 A1IP4 57 
A1IP4 H18 H18 H  0 1 N N N N N N -12.145 -13.848 38.781 8.345  -1.000 -1.921 H18 A1IP4 58 
# 
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 
A1IP4 O1  C1  DOUB N N 1  
A1IP4 C1  O2  SING N N 2  
A1IP4 C1  C2  SING N N 3  
A1IP4 C2  C3  DOUB Y N 4  
A1IP4 C3  C4  SING Y N 5  
A1IP4 C4  C5  DOUB Y N 6  
A1IP4 C5  C6  SING N N 7  
A1IP4 C6  N1  DOUB Y N 8  
A1IP4 N1  N2  SING Y N 9  
A1IP4 N2  C7  SING N N 10 
A1IP4 C7  O3  DOUB N N 11 
A1IP4 C7  C8  SING N N 12 
A1IP4 C8  C9  DOUB Y N 13 
A1IP4 C9  CL1 SING N N 14 
A1IP4 C9  C10 SING Y N 15 
A1IP4 C10 C11 DOUB Y N 16 
A1IP4 C11 C12 SING Y N 17 
A1IP4 C12 C13 DOUB Y N 18 
A1IP4 C13 C14 SING N N 19 
A1IP4 C14 F1  SING N N 20 
A1IP4 C14 F2  SING N N 21 
A1IP4 C14 F3  SING N N 22 
A1IP4 N2  C15 SING Y N 23 
A1IP4 C15 C16 DOUB Y N 24 
A1IP4 C16 C17 SING Y N 25 
A1IP4 C17 C18 DOUB Y N 26 
A1IP4 C18 CL2 SING N N 27 
A1IP4 C18 C19 SING Y N 28 
A1IP4 C19 C20 DOUB Y N 29 
A1IP4 C5  C21 SING Y N 30 
A1IP4 C21 C22 SING N N 31 
A1IP4 C22 N3  SING N N 32 
A1IP4 N3  C23 SING N N 33 
A1IP4 C23 C24 DOUB Y N 34 
A1IP4 C24 C25 SING Y N 35 
A1IP4 C25 C26 DOUB Y N 36 
A1IP4 C26 C27 SING Y N 37 
A1IP4 C27 C28 DOUB Y N 38 
A1IP4 C21 C29 DOUB Y N 39 
A1IP4 C2  C29 SING Y N 40 
A1IP4 C6  C20 SING Y N 41 
A1IP4 C23 C28 SING Y N 42 
A1IP4 C8  C13 SING Y N 43 
A1IP4 C15 C20 SING Y N 44 
A1IP4 C10 H3  SING N N 45 
A1IP4 C12 H5  SING N N 46 
A1IP4 C4  H2  SING N N 47 
A1IP4 C3  H1  SING N N 48 
A1IP4 C22 H10 SING N N 49 
A1IP4 C22 H9  SING N N 50 
A1IP4 C24 H12 SING N N 51 
A1IP4 C26 H14 SING N N 52 
A1IP4 C28 H16 SING N N 53 
A1IP4 C11 H4  SING N N 54 
A1IP4 C16 H6  SING N N 55 
A1IP4 C17 H7  SING N N 56 
A1IP4 C19 H8  SING N N 57 
A1IP4 C25 H13 SING N N 58 
A1IP4 C27 H15 SING N N 59 
A1IP4 C29 H17 SING N N 60 
A1IP4 N3  H11 SING N N 61 
A1IP4 O2  H18 SING N N 62 
# 
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 
A1IP4 InChI            InChI                1.06  "InChI=1S/C29H18Cl2F3N3O3/c30-18-10-12-24-21(14-18)26(36-37(24)27(38)25-22(29(32,33)34)7-4-8-23(25)31)20-11-9-16(28(39)40)13-17(20)15-35-19-5-2-1-3-6-19/h1-14,35H,15H2,(H,39,40)" 
A1IP4 InChIKey         InChI                1.06  OSFUNYOHKCIHLP-UHFFFAOYSA-N                                                                                                                                                        
A1IP4 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(CNc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                         
A1IP4 SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(CNc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                         
A1IP4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NCc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                         
A1IP4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NCc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IP4 
_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-(phenylazanylmethyl)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 
A1IP4 "Create component" 2024-09-27 PDBE 
A1IP4 "Initial release"  2025-10-08 RCSB 
# 
