data_A1IQL
# 
_chem_comp.id                                    A1IQL 
_chem_comp.name                                  "4-[5-chloranyl-1-(2,6-dimethylphenyl)carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H23 Cl N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-01 
_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                        510.968 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQL 
_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        9GX6 
_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 
A1IQL C1  C1  C  0 1 N N N N N N 19.069 15.709 16.988 2.324  2.410  3.297  C1  A1IQL 1  
A1IQL C2  C2  C  0 1 Y N N N N N 19.008 17.007 17.767 3.193  1.513  2.453  C2  A1IQL 2  
A1IQL C5  C3  C  0 1 Y N N N N N 18.856 19.345 19.271 4.792  -0.139 0.900  C5  A1IQL 3  
A1IQL C6  C4  C  0 1 Y N N N N N 19.580 19.354 18.080 3.874  0.689  0.287  C6  A1IQL 4  
A1IQL C7  C5  C  0 1 N N N N N N 20.292 20.619 17.650 3.739  0.688  -1.214 C7  A1IQL 5  
A1IQL C8  C6  C  0 1 Y N N N N N 19.662 18.171 17.339 3.066  1.523  1.062  C8  A1IQL 6  
A1IQL C9  C7  C  0 1 N N N N N N 20.444 18.152 16.076 2.080  2.412  0.414  C9  A1IQL 7  
A1IQL C10 C8  C  0 1 Y N N N N N 17.834 17.763 13.789 -0.975 0.681  0.342  C10 A1IQL 8  
A1IQL C11 C9  C  0 1 Y N N N N N 16.397 17.661 13.528 -1.853 -0.491 0.556  C11 A1IQL 9  
A1IQL C12 C10 C  0 1 Y N N N N N 15.617 16.974 14.464 -3.090 -0.331 1.182  C12 A1IQL 10 
A1IQL C14 C11 C  0 1 Y N N N N N 13.690 17.192 13.054 -3.502 -2.688 0.958  C14 A1IQL 11 
A1IQL C15 C12 C  0 1 N N N N N N 12.241 16.956 12.762 -4.381 -3.854 1.174  C15 A1IQL 12 
A1IQL C3  C13 C  0 1 Y N N N N N 18.285 17.050 18.957 4.119  0.684  3.052  C3  A1IQL 13 
A1IQL C4  C14 C  0 1 Y N N N N N 18.206 18.209 19.701 4.917  -0.140 2.278  C4  A1IQL 14 
A1IQL O1  O1  O  0 1 N N N N N N 21.651 18.204 16.030 2.422  3.506  0.009  O1  A1IQL 15 
A1IQL N1  N1  N  0 1 Y N N N N N 19.660 17.951 14.954 0.802  2.010  0.271  N1  A1IQL 16 
A1IQL N2  N2  N  0 1 Y N N N N N 18.281 18.040 15.002 0.308  0.745  0.603  N2  A1IQL 17 
A1IQL C13 C15 C  0 1 Y N N N N N 14.272 16.764 14.235 -3.908 -1.419 1.381  C13 A1IQL 18 
A1IQL O2  O2  O  0 1 N N N N N N 11.610 16.134 13.462 -5.574 -3.695 1.779  O2  A1IQL 19 
A1IQL O3  O3  O  0 1 N N N N N N 11.786 17.564 11.775 -4.028 -4.957 0.807  O3  A1IQL 20 
A1IQL C16 C16 C  0 1 Y N N N N N 14.464 17.821 12.091 -2.267 -2.852 0.326  C16 A1IQL 21 
A1IQL C17 C17 C  0 1 Y N N N N N 15.808 18.039 12.310 -1.445 -1.760 0.125  C17 A1IQL 22 
A1IQL O4  O4  O  0 1 N N N N N N 16.553 18.677 11.375 -0.243 -1.916 -0.489 O4  A1IQL 23 
A1IQL C18 C18 C  0 1 N N N N N N 15.864 19.326 10.291 0.059  -3.215 -1.002 C18 A1IQL 24 
A1IQL C19 C19 C  0 1 Y N N N N N 16.846 20.172 9.551  1.460  -3.223 -1.556 C19 A1IQL 25 
A1IQL C20 C20 C  0 1 Y N N N N N 16.657 21.536 9.450  2.513  -3.649 -0.768 C20 A1IQL 26 
A1IQL C21 C21 C  0 1 Y N N N N N 17.570 22.303 8.754  3.799  -3.655 -1.276 C21 A1IQL 27 
A1IQL C22 C22 C  0 1 Y N N N N N 18.662 21.714 8.160  4.031  -3.236 -2.573 C22 A1IQL 28 
A1IQL C23 C23 C  0 1 Y N N N N N 18.856 20.357 8.252  2.978  -2.811 -3.361 C23 A1IQL 29 
A1IQL C24 C24 C  0 1 Y N N N N N 17.952 19.588 8.954  1.692  -2.810 -2.855 C24 A1IQL 30 
A1IQL C25 C25 C  0 1 Y N N N N N 18.926 17.416 12.942 -1.382 1.981  -0.208 C25 A1IQL 31 
A1IQL C26 C26 C  0 1 Y N N N N N 19.019 17.016 11.609 -2.594 2.500  -0.666 C26 A1IQL 32 
A1IQL C27 C27 C  0 1 Y N N N N N 20.271 16.750 11.110 -2.648 3.792  -1.141 C27 A1IQL 33 
A1IQL CL1 CL1 CL 0 0 N N N N N N 20.391 16.239 9.445  -4.154 4.440  -1.711 CL1 A1IQL 34 
A1IQL C28 C28 C  0 1 Y N N N N N 21.435 16.880 11.865 -1.503 4.579  -1.166 C28 A1IQL 35 
A1IQL C29 C29 C  0 1 Y N N N N N 21.357 17.295 13.174 -0.300 4.081  -0.717 C29 A1IQL 36 
A1IQL C30 C30 C  0 1 Y N N N N N 20.093 17.547 13.702 -0.225 2.779  -0.234 C30 A1IQL 37 
A1IQL H1  H1  H  0 1 N N N N N N 19.931 15.117 17.328 2.855  3.339  3.505  H1  A1IQL 38 
A1IQL H2  H2  H  0 1 N N N N N N 18.144 15.138 17.154 1.401  2.631  2.762  H2  A1IQL 39 
A1IQL H3  H3  H  0 1 N N N N N N 19.176 15.930 15.916 2.089  1.909  4.236  H3  A1IQL 40 
A1IQL H4  H4  H  0 1 N N N N N N 18.804 20.244 19.867 5.418  -0.785 0.302  H4  A1IQL 41 
A1IQL H5  H5  H  0 1 N N N N N N 19.623 21.220 17.017 2.931  0.018  -1.505 H5  A1IQL 42 
A1IQL H6  H6  H  0 1 N N N N N N 20.575 21.201 18.540 3.517  1.698  -1.559 H6  A1IQL 43 
A1IQL H7  H7  H  0 1 N N N N N N 21.196 20.356 17.081 4.673  0.348  -1.662 H7  A1IQL 44 
A1IQL H8  H8  H  0 1 N N N N N N 16.070 16.605 15.372 -3.405 0.649  1.510  H8  A1IQL 45 
A1IQL H9  H9  H  0 1 N N N N N N 17.778 16.161 19.303 4.221  0.679  4.127  H9  A1IQL 46 
A1IQL H10 H10 H  0 1 N N N N N N 17.636 18.226 20.618 5.637  -0.790 2.752  H10 A1IQL 47 
A1IQL H11 H11 H  0 1 N N N N N N 13.671 16.264 14.980 -4.865 -1.293 1.866  H11 A1IQL 48 
A1IQL H12 H12 H  0 1 N N N N N N 10.726 16.043 13.125 -6.115 -4.488 1.899  H12 A1IQL 49 
A1IQL H13 H13 H  0 1 N N N N N N 14.012 18.142 11.164 -1.954 -3.832 -0.005 H13 A1IQL 50 
A1IQL H14 H14 H  0 1 N N N N N N 15.055 19.957 10.689 -0.019 -3.949 -0.200 H14 A1IQL 51 
A1IQL H15 H15 H  0 1 N N N N N N 15.440 18.570 9.614  -0.646 -3.467 -1.794 H15 A1IQL 52 
A1IQL H16 H16 H  0 1 N N N N N N 15.799 22.001 9.913  2.331  -3.976 0.245  H16 A1IQL 53 
A1IQL H17 H17 H  0 1 N N N N N N 17.426 23.370 8.676  4.621  -3.988 -0.660 H17 A1IQL 54 
A1IQL H18 H18 H  0 1 N N N N N N 19.371 22.322 7.618  5.036  -3.237 -2.968 H18 A1IQL 55 
A1IQL H19 H19 H  0 1 N N N N N N 19.710 19.896 7.778  3.160  -2.484 -4.374 H19 A1IQL 56 
A1IQL H20 H20 H  0 1 N N N N N N 18.107 18.523 9.039  0.869  -2.477 -3.471 H20 A1IQL 57 
A1IQL H21 H21 H  0 1 N N N N N N 18.138 16.919 10.991 -3.486 1.891  -0.648 H21 A1IQL 58 
A1IQL H22 H22 H  0 1 N N N N N N 22.395 16.656 11.424 -1.557 5.591  -1.540 H22 A1IQL 59 
A1IQL H23 H23 H  0 1 N N N N N N 22.247 17.421 13.773 0.584  4.701  -0.741 H23 A1IQL 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 
A1IQL C22 C23 DOUB Y N 1  
A1IQL C22 C21 SING Y N 2  
A1IQL C23 C24 SING Y N 3  
A1IQL C21 C20 DOUB Y N 4  
A1IQL C24 C19 DOUB Y N 5  
A1IQL CL1 C27 SING N N 6  
A1IQL C20 C19 SING Y N 7  
A1IQL C19 C18 SING N N 8  
A1IQL C18 O4  SING N N 9  
A1IQL C27 C26 DOUB Y N 10 
A1IQL C27 C28 SING Y N 11 
A1IQL O4  C17 SING N N 12 
A1IQL C26 C25 SING Y N 13 
A1IQL O3  C15 DOUB N N 14 
A1IQL C28 C29 DOUB Y N 15 
A1IQL C16 C17 DOUB Y N 16 
A1IQL C16 C14 SING Y N 17 
A1IQL C17 C11 SING Y N 18 
A1IQL C15 C14 SING N N 19 
A1IQL C15 O2  SING N N 20 
A1IQL C25 C30 DOUB Y N 21 
A1IQL C25 C10 SING Y N 22 
A1IQL C14 C13 DOUB Y N 23 
A1IQL C29 C30 SING Y N 24 
A1IQL C11 C10 SING N N 25 
A1IQL C11 C12 DOUB Y N 26 
A1IQL C30 N1  SING Y N 27 
A1IQL C10 N2  DOUB Y N 28 
A1IQL C13 C12 SING Y N 29 
A1IQL N1  N2  SING Y N 30 
A1IQL N1  C9  SING N N 31 
A1IQL O1  C9  DOUB N N 32 
A1IQL C9  C8  SING N N 33 
A1IQL C1  C2  SING N N 34 
A1IQL C8  C2  DOUB Y N 35 
A1IQL C8  C6  SING Y N 36 
A1IQL C7  C6  SING N N 37 
A1IQL C2  C3  SING Y N 38 
A1IQL C6  C5  DOUB Y N 39 
A1IQL C3  C4  DOUB Y N 40 
A1IQL C5  C4  SING Y N 41 
A1IQL C1  H1  SING N N 42 
A1IQL C1  H2  SING N N 43 
A1IQL C1  H3  SING N N 44 
A1IQL C5  H4  SING N N 45 
A1IQL C7  H5  SING N N 46 
A1IQL C7  H6  SING N N 47 
A1IQL C7  H7  SING N N 48 
A1IQL C12 H8  SING N N 49 
A1IQL C3  H9  SING N N 50 
A1IQL C4  H10 SING N N 51 
A1IQL C13 H11 SING N N 52 
A1IQL O2  H12 SING N N 53 
A1IQL C16 H13 SING N N 54 
A1IQL C18 H14 SING N N 55 
A1IQL C18 H15 SING N N 56 
A1IQL C20 H16 SING N N 57 
A1IQL C21 H17 SING N N 58 
A1IQL C22 H18 SING N N 59 
A1IQL C23 H19 SING N N 60 
A1IQL C24 H20 SING N N 61 
A1IQL C26 H21 SING N N 62 
A1IQL C28 H22 SING N N 63 
A1IQL C29 H23 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 
A1IQL InChI            InChI                1.06  "InChI=1S/C30H23ClN2O4/c1-18-7-6-8-19(2)27(18)29(34)33-25-14-12-22(31)16-24(25)28(32-33)23-13-11-21(30(35)36)15-26(23)37-17-20-9-4-3-5-10-20/h3-16H,17H2,1-2H3,(H,35,36)" 
A1IQL InChIKey         InChI                1.06  UPOUJJCANLJBJH-UHFFFAOYSA-N                                                                                                                                               
A1IQL SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(C)c1C(=O)n2nc(c3ccc(cc3OCc4ccccc4)C(O)=O)c5cc(Cl)ccc25"                                                                                                          
A1IQL SMILES           CACTVS               3.385 "Cc1cccc(C)c1C(=O)n2nc(c3ccc(cc3OCc4ccccc4)C(O)=O)c5cc(Cl)ccc25"                                                                                                          
A1IQL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccccc5)C(=O)O)Cl)C"                                                                                                          
A1IQL SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCc5ccccc5)C(=O)O)Cl)C"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IQL 
_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-(2,6-dimethylphenyl)carbonyl-indazol-3-yl]-3-phenylmethoxy-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 
A1IQL "Create component" 2024-10-01 PDBE 
A1IQL "Initial release"  2025-10-08 RCSB 
# 
