data_A1IP6
# 
_chem_comp.id                                    A1IP6 
_chem_comp.name                                  "4-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-6-cyano-indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H17 Cl F3 N3 O4" 
_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                        575.922 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IP6 
_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        9GWM 
_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 
A1IP6 C1  C1  C  0 1 N N N N N N 34.989 -3.050  41.814 -2.582 4.429  2.815  C1  A1IP6 1  
A1IP6 C2  C2  C  0 1 Y N N N N N 35.276 -4.197  41.004 -1.599 3.627  2.151  C2  A1IP6 2  
A1IP6 N3  N1  N  0 1 Y N N N N N 36.707 -5.424  37.776 -1.056 0.437  0.263  N3  A1IP6 3  
A1IP6 C4  C3  C  0 1 Y N N N N N 35.110 -6.574  40.755 0.679  3.303  1.470  C4  A1IP6 4  
A1IP6 C5  C4  C  0 1 Y N N N N N 35.738 -6.450  39.498 0.322  2.091  0.874  C5  A1IP6 5  
A1IP6 C6  C5  C  0 1 Y N N N N N 36.116 -7.404  38.504 1.070  1.065  0.134  C6  A1IP6 6  
A1IP6 C8  C6  C  0 1 Y N N N N N 35.206 -9.392  37.360 3.122  2.285  -0.577 C8  A1IP6 7  
A1IP6 C9  C7  C  0 1 Y N N N N N 34.827 -10.715 37.352 4.467  2.313  -0.865 C9  A1IP6 8  
A1IP6 C10 C8  C  0 1 Y N N N N N 35.032 -11.496 38.480 5.230  1.147  -0.763 C10 A1IP6 9  
A1IP6 C13 C9  C  0 1 Y N N N N N 35.979 -9.616  39.641 3.277  -0.079 -0.077 C13 A1IP6 10 
A1IP6 C14 C10 C  0 1 N N N N N N 37.204 -9.788  41.723 3.545  -2.369 0.498  C14 A1IP6 11 
A1IP6 C17 C11 C  0 1 Y N N N N N 38.511 -6.932  43.852 1.410  -5.451 0.053  C17 A1IP6 12 
A1IP6 C18 C12 C  0 1 Y N N N N N 39.832 -7.291  44.020 1.189  -5.826 1.365  C18 A1IP6 13 
A1IP6 C19 C13 C  0 1 Y N N N N N 40.299 -8.453  43.449 1.730  -5.081 2.397  C19 A1IP6 14 
A1IP6 C20 C14 C  0 1 Y N N N N N 39.447 -9.258  42.705 2.490  -3.962 2.116  C20 A1IP6 15 
A1IP6 C22 C15 C  0 1 Y N N N N N 37.202 -4.747  35.410 -3.061 -0.059 -1.047 C22 A1IP6 16 
A1IP6 C23 C16 C  0 1 Y N N N N N 35.969 -5.018  34.810 -2.713 0.883  -2.019 C23 A1IP6 17 
A1IP6 C24 C17 C  0 1 Y N N N N N 35.872 -5.268  33.452 -3.567 1.126  -3.078 C24 A1IP6 18 
A1IP6 C25 C18 C  0 1 Y N N N N N 37.009 -5.247  32.680 -4.763 0.438  -3.176 C25 A1IP6 19 
A1IP6 C26 C19 C  0 1 Y N N N N N 38.240 -4.978  33.247 -5.114 -0.496 -2.217 C26 A1IP6 20 
A1IP6 C11 C20 C  0 1 N N N N N N 34.604 -12.934 38.482 6.673  1.180  -1.073 C11 A1IP6 21 
A1IP6 C12 C21 C  0 1 Y N N N N N 35.599 -10.942 39.627 4.628  -0.050 -0.367 C12 A1IP6 22 
A1IP6 C15 C22 C  0 1 Y N N N N N 38.119 -8.909  42.529 2.711  -3.587 0.804  C15 A1IP6 23 
A1IP6 C16 C23 C  0 1 Y N N N N N 37.659 -7.733  43.102 2.175  -4.335 -0.227 C16 A1IP6 24 
A1IP6 C21 C24 C  0 1 N N N N N N 37.250 -4.482  36.882 -2.158 -0.320 0.090  C21 A1IP6 25 
A1IP6 C27 C25 C  0 1 Y N N N N N 38.355 -4.719  34.609 -4.272 -0.749 -1.155 C27 A1IP6 26 
A1IP6 C28 C26 C  0 1 N N N N N N 39.724 -4.431  35.164 -4.656 -1.767 -0.112 C28 A1IP6 27 
A1IP6 C29 C27 C  0 1 Y N N N N N 36.129 -5.187  39.033 -1.012 1.645  0.926  C29 A1IP6 28 
A1IP6 C3  C28 C  0 1 Y N N N N N 34.885 -5.446  41.491 -0.266 4.058  2.098  C3  A1IP6 29 
A1IP6 C30 C29 C  0 1 Y N N N N N 35.915 -4.037  39.780 -1.969 2.418  1.567  C30 A1IP6 30 
A1IP6 C7  C30 C  0 1 Y N N N N N 35.831 -8.838  38.480 2.517  1.094  -0.176 C7  A1IP6 31 
A1IP6 F1  F1  F  0 1 N N N N N N 40.100 -5.296  36.084 -5.900 -2.318 -0.435 F1  A1IP6 32 
A1IP6 F2  F2  F  0 1 N N N N N N 39.815 -3.237  35.729 -3.693 -2.781 -0.073 F2  A1IP6 33 
A1IP6 F3  F3  F  0 1 N N N N N N 40.669 -4.453  34.234 -4.731 -1.147 1.140  F3  A1IP6 34 
A1IP6 N1  N2  N  0 1 N N N N N N 34.807 -2.146  42.489 -3.362 5.066  3.341  N1  A1IP6 35 
A1IP6 N2  N3  N  0 1 Y N N N N N 36.652 -6.780  37.463 0.225  0.121  -0.201 N2  A1IP6 36 
A1IP6 O1  O1  O  0 1 N N N N N N 34.837 -13.597 39.520 7.336  0.166  -0.985 O1  A1IP6 37 
A1IP6 O2  O2  O  0 1 N N N N N N 33.997 -13.355 37.467 7.254  2.334  -1.455 O2  A1IP6 38 
A1IP6 O3  O3  O  0 1 N N N N N N 36.567 -8.997  40.707 2.689  -1.241 0.308  O3  A1IP6 39 
A1IP6 O4  O4  O  0 1 N N N N N N 37.730 -3.469  37.336 -2.407 -1.217 0.871  O4  A1IP6 40 
A1IP6 CL1 CL1 CL 0 0 N N N N N N 34.493 -5.053  35.740 -1.212 1.747  -1.896 CL1 A1IP6 41 
A1IP6 H2  H1  H  0 1 N N N N N N 34.813 -7.543  41.128 1.703  3.644  1.429  H2  A1IP6 42 
A1IP6 H3  H2  H  0 1 N N N N N N 35.019 -8.776  36.493 2.534  3.188  -0.657 H3  A1IP6 43 
A1IP6 H4  H3  H  0 1 N N N N N N 34.372 -11.143 36.471 4.934  3.238  -1.171 H4  A1IP6 44 
A1IP6 H7  H4  H  0 1 N N N N N N 36.440 -10.226 42.382 4.222  -2.175 1.330  H7  A1IP6 45 
A1IP6 H6  H5  H  0 1 N N N N N N 37.787 -10.593 41.252 4.123  -2.544 -0.409 H6  A1IP6 46 
A1IP6 H9  H6  H  0 1 N N N N N N 38.138 -6.025  44.305 0.988  -6.033 -0.753 H9  A1IP6 47 
A1IP6 H10 H7  H  0 1 N N N N N N 40.496 -6.664  44.596 0.595  -6.701 1.585  H10 A1IP6 48 
A1IP6 H11 H8  H  0 1 N N N N N N 41.332 -8.740  43.580 1.557  -5.374 3.422  H11 A1IP6 49 
A1IP6 H12 H9  H  0 1 N N N N N N 39.824 -10.166 42.259 2.912  -3.380 2.922  H12 A1IP6 50 
A1IP6 H13 H10 H  0 1 N N N N N N 34.912 -5.478  33.003 -3.300 1.854  -3.829 H13 A1IP6 51 
A1IP6 H14 H11 H  0 1 N N N N N N 36.940 -5.443  31.620 -5.427 0.632  -4.006 H14 A1IP6 52 
A1IP6 H15 H12 H  0 1 N N N N N N 39.123 -4.969  32.626 -6.050 -1.028 -2.300 H15 A1IP6 53 
A1IP6 H5  H13 H  0 1 N N N N N N 35.741 -11.552 40.507 5.217  -0.951 -0.288 H5  A1IP6 54 
A1IP6 H8  H14 H  0 1 N N N N N N 36.629 -7.437  42.964 2.355  -4.047 -1.253 H8  A1IP6 55 
A1IP6 H1  H15 H  0 1 N N N N N N 34.402 -5.520  42.454 0.014  4.995  2.557  H1  A1IP6 56 
A1IP6 H16 H16 H  0 1 N N N N N N 36.229 -3.066  39.428 -2.995 2.085  1.613  H16 A1IP6 57 
A1IP6 H17 H17 H  0 1 N N N N N N 33.738 -14.259 37.604 8.201  2.306  -1.648 H17 A1IP6 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 
A1IP6 N1  C1  TRIP N N 1  
A1IP6 C1  C2  SING N N 2  
A1IP6 C2  C3  DOUB Y N 3  
A1IP6 C3  C4  SING Y N 4  
A1IP6 C4  C5  DOUB Y N 5  
A1IP6 C5  C6  SING Y N 6  
A1IP6 C6  C7  SING N N 7  
A1IP6 C7  C8  DOUB Y N 8  
A1IP6 C8  C9  SING Y N 9  
A1IP6 C9  C10 DOUB Y N 10 
A1IP6 C10 C11 SING N N 11 
A1IP6 C11 O1  DOUB N N 12 
A1IP6 C11 O2  SING N N 13 
A1IP6 C10 C12 SING Y N 14 
A1IP6 C12 C13 DOUB Y N 15 
A1IP6 C13 O3  SING N N 16 
A1IP6 O3  C14 SING N N 17 
A1IP6 C14 C15 SING N N 18 
A1IP6 C15 C16 DOUB Y N 19 
A1IP6 C16 C17 SING Y N 20 
A1IP6 C17 C18 DOUB Y N 21 
A1IP6 C18 C19 SING Y N 22 
A1IP6 C19 C20 DOUB Y N 23 
A1IP6 C6  N2  DOUB Y N 24 
A1IP6 N2  N3  SING Y N 25 
A1IP6 N3  C21 SING N N 26 
A1IP6 C21 O4  DOUB N N 27 
A1IP6 C21 C22 SING N N 28 
A1IP6 C22 C23 DOUB Y N 29 
A1IP6 C23 CL1 SING N N 30 
A1IP6 C23 C24 SING Y N 31 
A1IP6 C24 C25 DOUB Y N 32 
A1IP6 C25 C26 SING Y N 33 
A1IP6 C26 C27 DOUB Y N 34 
A1IP6 C27 C28 SING N N 35 
A1IP6 C28 F1  SING N N 36 
A1IP6 C28 F2  SING N N 37 
A1IP6 C28 F3  SING N N 38 
A1IP6 N3  C29 SING Y N 39 
A1IP6 C29 C30 DOUB Y N 40 
A1IP6 C2  C30 SING Y N 41 
A1IP6 C5  C29 SING Y N 42 
A1IP6 C7  C13 SING Y N 43 
A1IP6 C15 C20 SING Y N 44 
A1IP6 C22 C27 SING Y N 45 
A1IP6 C4  H2  SING N N 46 
A1IP6 C8  H3  SING N N 47 
A1IP6 C9  H4  SING N N 48 
A1IP6 C14 H7  SING N N 49 
A1IP6 C14 H6  SING N N 50 
A1IP6 C17 H9  SING N N 51 
A1IP6 C18 H10 SING N N 52 
A1IP6 C19 H11 SING N N 53 
A1IP6 C20 H12 SING N N 54 
A1IP6 C24 H13 SING N N 55 
A1IP6 C25 H14 SING N N 56 
A1IP6 C26 H15 SING N N 57 
A1IP6 C12 H5  SING N N 58 
A1IP6 C16 H8  SING N N 59 
A1IP6 C3  H1  SING N N 60 
A1IP6 C30 H16 SING N N 61 
A1IP6 O2  H17 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 
A1IP6 InChI            InChI                1.06  "InChI=1S/C30H17ClF3N3O4/c31-23-8-4-7-22(30(32,33)34)26(23)28(38)37-24-13-18(15-35)9-11-20(24)27(36-37)21-12-10-19(29(39)40)14-25(21)41-16-17-5-2-1-3-6-17/h1-14H,16H2,(H,39,40)" 
A1IP6 InChIKey         InChI                1.06  IOFNLZUNRRUVMC-UHFFFAOYSA-N                                                                                                                                                       
A1IP6 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cc(ccc35)C#N"                                                                                                       
A1IP6 SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5cc(ccc35)C#N"                                                                                                       
A1IP6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4ccc(cc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C#N)C(=O)O"                                                                                                       
A1IP6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4ccc(cc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)C#N)C(=O)O"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IP6 
_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-[1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-6-cyano-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 
A1IP6 "Create component" 2024-09-30 PDBE 
A1IP6 "Initial release"  2025-10-08 RCSB 
# 
