data_A1IQ7
# 
_chem_comp.id                                    A1IQ7 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(1~{R})-1-phenylethoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H19 Cl2 F3 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_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                        599.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQ7 
_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        9GZ8 
_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 
A1IQ7 N1  N1  N  0 1 Y N N N N N -29.270 18.596 14.956 -0.010 0.032  0.196  N1  A1IQ7 1  
A1IQ7 C2  C1  C  0 1 N N R N N N -31.441 19.571 10.082 3.138  -2.618 -0.714 C2  A1IQ7 2  
A1IQ7 C4  C2  C  0 1 Y N N N N N -33.046 18.287 12.014 4.381  -0.488 0.393  C4  A1IQ7 3  
A1IQ7 C5  C3  C  0 1 Y N N N N N -33.817 17.639 12.976 5.038  0.573  1.021  C5  A1IQ7 4  
A1IQ7 C6  C4  C  0 1 N N N N N N -35.267 17.364 12.702 6.469  0.455  1.364  C6  A1IQ7 5  
A1IQ7 C8  C5  C  0 1 Y N N N N N -31.904 17.451 14.404 3.008  1.859  1.002  C8  A1IQ7 6  
A1IQ7 C9  C6  C  0 1 Y N N N N N -31.116 18.121 13.462 2.350  0.806  0.365  C9  A1IQ7 7  
A1IQ7 C10 C7  C  0 1 Y N N N N N -29.681 18.267 13.741 0.921  0.935  0.005  C10 A1IQ7 8  
A1IQ7 C11 C8  C  0 1 N N N N N N -27.134 18.886 16.087 -2.405 -0.169 -0.229 C11 A1IQ7 9  
A1IQ7 C12 C9  C  0 1 Y N N N N N -27.837 18.774 17.398 -3.338 0.038  0.896  C12 A1IQ7 10 
A1IQ7 C1  C10 C  0 1 N N N N N N -31.427 18.335 9.206  3.936  -2.552 -2.017 C1  A1IQ7 11 
A1IQ7 C13 C11 C  0 1 Y N N N N N -28.442 17.566 17.732 -2.965 0.839  1.979  C13 A1IQ7 12 
A1IQ7 C14 C12 C  0 1 Y N N N N N -29.109 17.411 18.936 -3.844 1.027  3.028  C14 A1IQ7 13 
A1IQ7 C15 C13 C  0 1 Y N N N N N -29.165 18.467 19.817 -5.089 0.426  3.007  C15 A1IQ7 14 
A1IQ7 C16 C14 C  0 1 Y N N N N N -28.565 19.673 19.506 -5.464 -0.368 1.937  C16 A1IQ7 15 
A1IQ7 C17 C15 C  0 1 Y N N N N N -27.901 19.845 18.297 -4.600 -0.561 0.881  C17 A1IQ7 16 
A1IQ7 C18 C16 C  0 1 N N N N N N -27.257 21.172 18.000 -5.014 -1.420 -0.286 C18 A1IQ7 17 
A1IQ7 C19 C17 C  0 1 Y N N N N N -27.405 18.181 13.700 -1.071 1.777  -0.782 C19 A1IQ7 18 
A1IQ7 C20 C18 C  0 1 Y N N N N N -26.118 17.989 13.197 -1.935 2.698  -1.365 C20 A1IQ7 19 
A1IQ7 C21 C19 C  0 1 Y N N N N N -25.991 17.538 11.902 -1.454 3.917  -1.788 C21 A1IQ7 20 
A1IQ7 C22 C20 C  0 1 Y N N N N N -27.131 17.321 11.124 -0.110 4.238  -1.639 C22 A1IQ7 21 
A1IQ7 C23 C21 C  0 1 Y N N N N N -28.405 17.536 11.595 0.761  3.339  -1.064 C23 A1IQ7 22 
A1IQ7 C24 C22 C  0 1 Y N N N N N -28.550 17.959 12.917 0.289  2.099  -0.631 C24 A1IQ7 23 
A1IQ7 C25 C23 C  0 1 Y N N N N N -30.619 20.682 9.491  2.182  -3.782 -0.768 C25 A1IQ7 24 
A1IQ7 C26 C24 C  0 1 Y N N N N N -31.115 21.978 9.441  2.521  -4.982 -0.173 C26 A1IQ7 25 
A1IQ7 C27 C25 C  0 1 Y N N N N N -30.350 22.998 8.893  1.644  -6.050 -0.223 C27 A1IQ7 26 
A1IQ7 C28 C26 C  0 1 Y N N N N N -29.093 22.734 8.401  0.429  -5.917 -0.867 C28 A1IQ7 27 
A1IQ7 C29 C27 C  0 1 Y N N N N N -28.594 21.452 8.449  0.090  -4.716 -1.462 C29 A1IQ7 28 
A1IQ7 C3  C28 C  0 1 Y N N N N N -31.699 18.503 12.242 3.044  -0.374 0.067  C3  A1IQ7 29 
A1IQ7 C30 C29 C  0 1 Y N N N N N -29.349 20.427 8.998  0.965  -3.647 -1.408 C30 A1IQ7 30 
A1IQ7 C7  C30 C  0 1 Y N N N N N -33.243 17.221 14.167 4.342  1.747  1.322  C7  A1IQ7 31 
A1IQ7 F1  F1  F  0 1 N N N N N N -25.942 21.163 18.219 -6.309 -1.904 -0.073 F1  A1IQ7 32 
A1IQ7 F2  F2  F  0 1 N N N N N N -27.719 22.149 18.768 -4.988 -0.658 -1.459 F2  A1IQ7 33 
A1IQ7 F3  F3  F  0 1 N N N N N N -27.487 21.590 16.751 -4.129 -2.496 -0.410 F3  A1IQ7 34 
A1IQ7 N2  N2  N  0 1 Y N N N N N -27.882 18.588 14.941 -1.240 0.507  -0.271 N2  A1IQ7 35 
A1IQ7 O1  O1  O  0 1 N N N N N N -30.883 19.157 11.349 2.402  -1.405 -0.544 O1  A1IQ7 36 
A1IQ7 O2  O2  O  0 1 N N N N N N -35.836 16.500 13.409 7.075  -0.564 1.102  O2  A1IQ7 37 
A1IQ7 O3  O3  O  0 1 N N N N N N -35.799 17.968 11.749 7.103  1.479  1.969  O3  A1IQ7 38 
A1IQ7 O4  O4  O  0 1 N N N N N N -25.965 19.185 15.998 -2.688 -0.949 -1.117 O4  A1IQ7 39 
A1IQ7 CL1 CL1 CL 0 0 N N N N N N -28.400 16.208 16.639 -1.402 1.594  2.007  CL1 A1IQ7 40 
A1IQ7 CL2 CL2 CL 0 0 N N N N N N -26.940 16.765 9.477  0.474  5.780  -2.181 CL2 A1IQ7 41 
A1IQ7 H4  H1  H  0 1 N N N N N N -32.478 19.912 10.215 3.822  -2.748 0.125  H4  A1IQ7 42 
A1IQ7 H5  H2  H  0 1 N N N N N N -33.499 18.620 11.092 4.919  -1.395 0.160  H5  A1IQ7 43 
A1IQ7 H7  H3  H  0 1 N N N N N N -31.459 17.110 15.327 2.473  2.768  1.232  H7  A1IQ7 44 
A1IQ7 H1  H4  H  0 1 N N N N N N -31.842 18.581 8.217  3.252  -2.421 -2.856 H1  A1IQ7 45 
A1IQ7 H2  H5  H  0 1 N N N N N N -30.393 17.979 9.091  4.627  -1.710 -1.978 H2  A1IQ7 46 
A1IQ7 H3  H6  H  0 1 N N N N N N -32.036 17.547 9.674  4.497  -3.477 -2.147 H3  A1IQ7 47 
A1IQ7 H8  H7  H  0 1 N N N N N N -29.580 16.471 19.181 -3.558 1.645  3.867  H8  A1IQ7 48 
A1IQ7 H9  H8  H  0 1 N N N N N N -29.682 18.353 20.758 -5.772 0.577  3.830  H9  A1IQ7 49 
A1IQ7 H10 H9  H  0 1 N N N N N N -28.613 20.491 20.210 -6.438 -0.834 1.928  H10 A1IQ7 50 
A1IQ7 H11 H10 H  0 1 N N N N N N -25.248 18.188 13.805 -2.981 2.458  -1.485 H11 A1IQ7 51 
A1IQ7 H12 H11 H  0 1 N N N N N N -25.011 17.352 11.488 -2.127 4.630  -2.240 H12 A1IQ7 52 
A1IQ7 H13 H12 H  0 1 N N N N N N -29.266 17.382 10.962 1.805  3.592  -0.950 H13 A1IQ7 53 
A1IQ7 H14 H13 H  0 1 N N N N N N -32.099 22.193 9.830  3.471  -5.087 0.331  H14 A1IQ7 54 
A1IQ7 H15 H14 H  0 1 N N N N N N -30.743 24.003 8.853  1.909  -6.988 0.242  H15 A1IQ7 55 
A1IQ7 H16 H15 H  0 1 N N N N N N -28.499 23.531 7.978  -0.256 -6.751 -0.907 H16 A1IQ7 56 
A1IQ7 H17 H16 H  0 1 N N N N N N -27.609 21.244 8.057  -0.860 -4.612 -1.965 H17 A1IQ7 57 
A1IQ7 H18 H17 H  0 1 N N N N N N -28.946 19.426 9.042  0.698  -2.707 -1.869 H18 A1IQ7 58 
A1IQ7 H6  H18 H  0 1 N N N N N N -33.844 16.716 14.908 4.851  2.566  1.808  H6  A1IQ7 59 
A1IQ7 H19 H19 H  0 1 N N N N N N -36.696 17.671 11.646 8.040  1.355  2.175  H19 A1IQ7 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 
A1IQ7 C1  C2  SING N N 1  
A1IQ7 C2  O1  SING N N 2  
A1IQ7 O1  C3  SING N N 3  
A1IQ7 C3  C4  DOUB Y N 4  
A1IQ7 C4  C5  SING Y N 5  
A1IQ7 C5  C6  SING N N 6  
A1IQ7 C6  O2  DOUB N N 7  
A1IQ7 C6  O3  SING N N 8  
A1IQ7 C5  C7  DOUB Y N 9  
A1IQ7 C7  C8  SING Y N 10 
A1IQ7 C8  C9  DOUB Y N 11 
A1IQ7 C9  C10 SING N N 12 
A1IQ7 C10 N1  DOUB Y N 13 
A1IQ7 N1  N2  SING Y N 14 
A1IQ7 N2  C11 SING N N 15 
A1IQ7 C11 O4  DOUB N N 16 
A1IQ7 C11 C12 SING N N 17 
A1IQ7 C12 C13 DOUB Y N 18 
A1IQ7 C13 CL1 SING N N 19 
A1IQ7 C13 C14 SING Y N 20 
A1IQ7 C14 C15 DOUB Y N 21 
A1IQ7 C15 C16 SING Y N 22 
A1IQ7 C16 C17 DOUB Y N 23 
A1IQ7 C17 C18 SING N N 24 
A1IQ7 C18 F1  SING N N 25 
A1IQ7 C18 F2  SING N N 26 
A1IQ7 C18 F3  SING N N 27 
A1IQ7 N2  C19 SING Y N 28 
A1IQ7 C19 C20 DOUB Y N 29 
A1IQ7 C20 C21 SING Y N 30 
A1IQ7 C21 C22 DOUB Y N 31 
A1IQ7 C22 CL2 SING N N 32 
A1IQ7 C22 C23 SING Y N 33 
A1IQ7 C23 C24 DOUB Y N 34 
A1IQ7 C2  C25 SING N N 35 
A1IQ7 C25 C26 DOUB Y N 36 
A1IQ7 C26 C27 SING Y N 37 
A1IQ7 C27 C28 DOUB Y N 38 
A1IQ7 C28 C29 SING Y N 39 
A1IQ7 C29 C30 DOUB Y N 40 
A1IQ7 C3  C9  SING Y N 41 
A1IQ7 C10 C24 SING Y N 42 
A1IQ7 C25 C30 SING Y N 43 
A1IQ7 C12 C17 SING Y N 44 
A1IQ7 C19 C24 SING Y N 45 
A1IQ7 C2  H4  SING N N 46 
A1IQ7 C4  H5  SING N N 47 
A1IQ7 C8  H7  SING N N 48 
A1IQ7 C1  H1  SING N N 49 
A1IQ7 C1  H2  SING N N 50 
A1IQ7 C1  H3  SING N N 51 
A1IQ7 C14 H8  SING N N 52 
A1IQ7 C15 H9  SING N N 53 
A1IQ7 C16 H10 SING N N 54 
A1IQ7 C20 H11 SING N N 55 
A1IQ7 C21 H12 SING N N 56 
A1IQ7 C23 H13 SING N N 57 
A1IQ7 C26 H14 SING N N 58 
A1IQ7 C27 H15 SING N N 59 
A1IQ7 C28 H16 SING N N 60 
A1IQ7 C29 H17 SING N N 61 
A1IQ7 C30 H18 SING N N 62 
A1IQ7 C7  H6  SING N N 63 
A1IQ7 O3  H19 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 
A1IQ7 InChI            InChI                1.06  "InChI=1S/C30H19Cl2F3N2O4/c1-16(17-6-3-2-4-7-17)41-25-14-18(29(39)40)10-12-20(25)27-21-15-19(31)11-13-24(21)37(36-27)28(38)26-22(30(33,34)35)8-5-9-23(26)32/h2-16H,1H3,(H,39,40)/t16-/m0/s1" 
A1IQ7 InChIKey         InChI                1.06  MMQNBCOBPVMARV-INIZCTEOSA-N                                                                                                                                                                  
A1IQ7 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Oc1cc(ccc1c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24)C(O)=O)c5ccccc5"                                                                                                             
A1IQ7 SMILES           CACTVS               3.385 "C[CH](Oc1cc(ccc1c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccc(Cl)cc24)C(O)=O)c5ccccc5"                                                                                                               
A1IQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccccc1)Oc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                              
A1IQ7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)Oc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IQ7 
_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~{R})-1-phenylethoxy]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 
A1IQ7 "Create component" 2024-10-03 PDBE 
A1IQ7 "Initial release"  2025-10-15 RCSB 
# 
