data_A1IPP
# 
_chem_comp.id                                    A1IPP 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H17 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                     2024-09-26 
_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                        585.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPP 
_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        9GVP 
_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 
A1IPP N1  N1  N  0 1 Y N N N N N 37.714 -7.132  37.605 0.031  -0.020 0.384  N1  A1IPP 1  
A1IPP C2  C1  C  0 1 Y N N N N N 36.376 -11.838 38.856 5.068  0.521  1.257  C2  A1IPP 2  
A1IPP C4  C2  C  0 1 Y N N N N N 36.366 -9.723  37.733 3.083  1.836  0.928  C4  A1IPP 3  
A1IPP C5  C3  C  0 1 Y N N N N N 37.062 -9.132  38.793 2.412  0.702  0.468  C5  A1IPP 4  
A1IPP C6  C4  C  0 1 Y N N N N N 37.322 -7.685  38.740 0.997  0.800  0.047  C6  A1IPP 5  
A1IPP O2  O1  O  0 1 N N N N N N 36.510 -13.989 39.817 7.120  1.522  2.133  O2  A1IPP 6  
A1IPP N2  N2  N  0 1 Y N N N N N 37.812 -5.767  37.817 -1.171 0.389  -0.203 N2  A1IPP 7  
A1IPP O4  O2  O  0 1 N N N N N N 38.037 -9.311  40.940 2.427  -1.633 -0.045 O4  A1IPP 8  
A1IPP C7  C5  C  0 1 N N N N N N 38.211 -4.897  36.788 -2.359 -0.230 -0.062 C7  A1IPP 9  
A1IPP C8  C6  C  0 1 Y N N N N N 38.030 -5.359  35.375 -3.309 0.221  0.974  C8  A1IPP 10 
A1IPP C1  C7  C  0 1 N N N N N N 36.000 -13.292 38.906 6.478  0.426  1.683  C1  A1IPP 11 
A1IPP C10 C8  C  0 1 Y N N N N N 36.495 -6.043  33.630 -3.825 1.623  2.858  C10 A1IPP 12 
A1IPP C11 C9  C  0 1 Y N N N N N 37.556 -6.193  32.766 -5.091 1.069  2.919  C11 A1IPP 13 
A1IPP C12 C10 C  0 1 Y N N N N N 38.848 -5.929  33.184 -5.469 0.089  2.017  C12 A1IPP 14 
A1IPP C13 C11 C  0 1 Y N N N N N 39.101 -5.496  34.482 -4.587 -0.338 1.046  C13 A1IPP 15 
A1IPP C14 C12 C  0 1 N N N N N N 40.528 -5.236  34.880 -5.002 -1.404 0.065  C14 A1IPP 16 
A1IPP C15 C13 C  0 1 Y N N N N N 37.422 -5.440  39.113 -0.947 1.527  -0.949 C15 A1IPP 17 
A1IPP C16 C14 C  0 1 Y N N N N N 37.320 -4.226  39.790 -1.764 2.341  -1.725 C16 A1IPP 18 
A1IPP C17 C15 C  0 1 Y N N N N N 36.859 -4.247  41.088 -1.232 3.438  -2.366 C17 A1IPP 19 
A1IPP C18 C16 C  0 1 Y N N N N N 36.538 -5.465  41.696 0.118  3.742  -2.244 C18 A1IPP 20 
A1IPP C19 C17 C  0 1 Y N N N N N 36.643 -6.673  41.046 0.944  2.948  -1.479 C19 A1IPP 21 
A1IPP C20 C18 C  0 1 Y N N N N N 37.084 -6.663  39.717 0.420  1.833  -0.824 C20 A1IPP 22 
A1IPP C21 C19 C  0 1 Y N N N N N 37.375 -9.920  39.915 3.079  -0.528 0.403  C21 A1IPP 23 
A1IPP C22 C20 C  0 1 N N N N N N 38.414 -10.078 42.092 3.198  -2.826 -0.193 C22 A1IPP 24 
A1IPP C23 C21 C  0 1 Y N N N N N 39.232 -9.156  42.951 2.343  -3.904 -0.808 C23 A1IPP 25 
A1IPP C24 C22 C  0 1 Y N N N N N 40.613 -9.168  42.883 2.368  -4.111 -2.174 C24 A1IPP 26 
A1IPP C25 C23 C  0 1 Y N N N N N 41.364 -8.309  43.671 1.583  -5.100 -2.738 C25 A1IPP 27 
A1IPP C26 C24 C  0 1 Y N N N N N 40.740 -7.426  44.521 0.775  -5.883 -1.935 C26 A1IPP 28 
A1IPP C27 C25 C  0 1 Y N N N N N 39.368 -7.403  44.594 0.751  -5.676 -0.568 C27 A1IPP 29 
A1IPP C28 C26 C  0 1 Y N N N N N 38.614 -8.262  43.810 1.539  -4.690 -0.004 C28 A1IPP 30 
A1IPP C29 C27 C  0 1 Y N N N N N 37.035 -11.257 39.939 4.400  -0.617 0.796  C29 A1IPP 31 
A1IPP C3  C28 C  0 1 Y N N N N N 36.035 -11.061 37.760 4.399  1.747  1.320  C3  A1IPP 32 
A1IPP C9  C29 C  0 1 Y N N N N N 36.735 -5.632  34.932 -2.931 1.206  1.891  C9  A1IPP 33 
A1IPP F1  F1  F  0 1 N N N N N N 40.816 -5.655  36.105 -6.314 -1.804 0.338  F1  A1IPP 34 
A1IPP F2  F2  F  0 1 N N N N N N 41.396 -5.854  34.093 -4.930 -0.895 -1.235 F2  A1IPP 35 
A1IPP F3  F3  F  0 1 N N N N N N 40.841 -3.957  34.846 -4.145 -2.504 0.183  F3  A1IPP 36 
A1IPP O1  O3  O  0 1 N N N N N N 35.148 -13.708 38.078 7.059  -0.639 1.629  O1  A1IPP 37 
A1IPP O3  O4  O  0 1 N N N N N N 38.627 -3.792  37.053 -2.649 -1.161 -0.788 O3  A1IPP 38 
A1IPP CL1 CL1 CL 0 0 N N N N N N 35.364 -5.450  35.992 -1.343 1.902  1.816  CL1 A1IPP 39 
A1IPP CL2 CL2 CL 0 0 N N N N N N 35.967 -5.444  43.347 0.767  5.129  -3.060 CL2 A1IPP 40 
A1IPP H2  H1  H  0 1 N N N N N N 36.084 -9.122  36.881 2.569  2.784  0.978  H2  A1IPP 41 
A1IPP H17 H2  H  0 1 N N N N N N 36.153 -14.869 39.780 8.043  1.411  2.401  H17 A1IPP 42 
A1IPP H3  H3  H  0 1 N N N N N N 35.487 -6.243  33.297 -3.537 2.387  3.565  H3  A1IPP 43 
A1IPP H4  H4  H  0 1 N N N N N N 37.378 -6.520  31.752 -5.787 1.401  3.674  H4  A1IPP 44 
A1IPP H5  H5  H  0 1 N N N N N N 39.669 -6.060  32.495 -6.458 -0.340 2.071  H5  A1IPP 45 
A1IPP H6  H6  H  0 1 N N N N N N 37.594 -3.297  39.312 -2.815 2.112  -1.826 H6  A1IPP 46 
A1IPP H7  H7  H  0 1 N N N N N N 36.745 -3.323  41.636 -1.870 4.067  -2.968 H7  A1IPP 47 
A1IPP H8  H8  H  0 1 N N N N N N 36.394 -7.598  41.544 1.993  3.188  -1.387 H8  A1IPP 48 
A1IPP H10 H9  H  0 1 N N N N N N 37.520 -10.415 42.636 4.053  -2.628 -0.840 H10 A1IPP 49 
A1IPP H9  H10 H  0 1 N N N N N N 39.011 -10.951 41.791 3.551  -3.155 0.784  H9  A1IPP 50 
A1IPP H11 H11 H  0 1 N N N N N N 41.111 -9.852  42.211 2.999  -3.500 -2.802 H11 A1IPP 51 
A1IPP H12 H12 H  0 1 N N N N N N 42.442 -8.333  43.617 1.602  -5.261 -3.806 H12 A1IPP 52 
A1IPP H13 H13 H  0 1 N N N N N N 41.326 -6.753  45.129 0.161  -6.655 -2.375 H13 A1IPP 53 
A1IPP H14 H14 H  0 1 N N N N N N 38.876 -6.714  45.264 0.119  -6.287 0.060  H14 A1IPP 54 
A1IPP H15 H15 H  0 1 N N N N N N 37.536 -8.234  43.869 1.523  -4.532 1.064  H15 A1IPP 55 
A1IPP H16 H16 H  0 1 N N N N N N 37.281 -11.858 40.802 4.917  -1.564 0.747  H16 A1IPP 56 
A1IPP H1  H17 H  0 1 N N N N N N 35.510 -11.504 36.927 4.916  2.625  1.677  H1  A1IPP 57 
# 
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 
A1IPP O1  C1  DOUB N N 1  
A1IPP C1  O2  SING N N 2  
A1IPP C1  C2  SING N N 3  
A1IPP C2  C3  DOUB Y N 4  
A1IPP C3  C4  SING Y N 5  
A1IPP C4  C5  DOUB Y N 6  
A1IPP C5  C6  SING N N 7  
A1IPP C6  N1  DOUB Y N 8  
A1IPP N1  N2  SING Y N 9  
A1IPP N2  C7  SING N N 10 
A1IPP C7  O3  DOUB N N 11 
A1IPP C7  C8  SING N N 12 
A1IPP C8  C9  DOUB Y N 13 
A1IPP C9  CL1 SING N N 14 
A1IPP C9  C10 SING Y N 15 
A1IPP C10 C11 DOUB Y N 16 
A1IPP C11 C12 SING Y N 17 
A1IPP C12 C13 DOUB Y N 18 
A1IPP C13 C14 SING N N 19 
A1IPP C14 F1  SING N N 20 
A1IPP C14 F2  SING N N 21 
A1IPP C14 F3  SING N N 22 
A1IPP N2  C15 SING Y N 23 
A1IPP C15 C16 DOUB Y N 24 
A1IPP C16 C17 SING Y N 25 
A1IPP C17 C18 DOUB Y N 26 
A1IPP C18 CL2 SING N N 27 
A1IPP C18 C19 SING Y N 28 
A1IPP C19 C20 DOUB Y N 29 
A1IPP C5  C21 SING Y N 30 
A1IPP C21 O4  SING N N 31 
A1IPP O4  C22 SING N N 32 
A1IPP C22 C23 SING N N 33 
A1IPP C23 C24 DOUB Y N 34 
A1IPP C24 C25 SING Y N 35 
A1IPP C25 C26 DOUB Y N 36 
A1IPP C26 C27 SING Y N 37 
A1IPP C27 C28 DOUB Y N 38 
A1IPP C21 C29 DOUB Y N 39 
A1IPP C2  C29 SING Y N 40 
A1IPP C6  C20 SING Y N 41 
A1IPP C23 C28 SING Y N 42 
A1IPP C8  C13 SING Y N 43 
A1IPP C15 C20 SING Y N 44 
A1IPP C4  H2  SING N N 45 
A1IPP O2  H17 SING N N 46 
A1IPP C10 H3  SING N N 47 
A1IPP C11 H4  SING N N 48 
A1IPP C12 H5  SING N N 49 
A1IPP C16 H6  SING N N 50 
A1IPP C17 H7  SING N N 51 
A1IPP C19 H8  SING N N 52 
A1IPP C22 H10 SING N N 53 
A1IPP C22 H9  SING N N 54 
A1IPP C24 H11 SING N N 55 
A1IPP C25 H12 SING N N 56 
A1IPP C26 H13 SING N N 57 
A1IPP C27 H14 SING N N 58 
A1IPP C28 H15 SING N N 59 
A1IPP C29 H16 SING N N 60 
A1IPP C3  H1  SING N N 61 
# 
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 
A1IPP InChI            InChI                1.06  "InChI=1S/C29H17Cl2F3N2O4/c30-18-10-12-23-20(14-18)26(35-36(23)27(37)25-21(29(32,33)34)7-4-8-22(25)31)19-11-9-17(28(38)39)13-24(19)40-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,38,39)" 
A1IPP InChIKey         InChI                1.06  QZDNXZAERKELRX-UHFFFAOYSA-N                                                                                                                                                     
A1IPP SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                      
A1IPP SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35"                                                                                                      
A1IPP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                      
A1IPP SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IPP 
_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-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 
A1IPP "Create component" 2024-09-26 PDBE 
A1IPP "Initial release"  2025-10-08 RCSB 
# 
