data_A1IPT
# 
_chem_comp.id                                    A1IPT 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[3-(methylcarbamoyl)phenyl]methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H20 Cl2 F3 N3 O5" 
_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                        642.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPT 
_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        9GWF 
_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 
A1IPT N1  N1  N  0 1 N N N N N N 18.238 24.553 7.544  4.485  -5.136 0.720  N1  A1IPT 1  
A1IPT N3  N2  N  0 1 Y N N N N N 19.557 18.320 14.874 0.328  1.549  0.278  N3  A1IPT 2  
A1IPT C3  C1  C  0 1 Y N N N N N 17.371 22.457 8.324  2.110  -4.564 0.873  C3  A1IPT 3  
A1IPT N2  N3  N  0 1 Y N N N N N 18.179 18.318 14.886 -0.408 0.540  -0.351 N2  A1IPT 4  
A1IPT C8  C2  C  0 1 N N N N N N 15.766 19.559 10.195 -1.493 -3.578 0.268  C8  A1IPT 5  
A1IPT C9  C3  C  0 1 Y N N N N N 15.700 18.354 12.280 -2.644 -1.614 -0.419 C9  A1IPT 6  
A1IPT O1  O1  O  0 1 N N N N N N 16.057 24.432 8.038  3.338  -4.630 -1.113 O1  A1IPT 7  
A1IPT C1  C4  C  0 1 N N N N N N 18.229 25.964 7.199  5.710  -5.353 -0.053 C1  A1IPT 8  
A1IPT C2  C5  C  0 1 N N N N N N 17.160 23.898 7.964  3.347  -4.777 0.094  C2  A1IPT 9  
A1IPT C10 C6  C  0 1 Y N N N N N 14.351 18.153 12.092 -3.668 -2.432 -0.857 C10 A1IPT 10 
A1IPT C4  C7  C  0 1 Y N N N N N 18.529 21.854 7.852  2.116  -4.732 2.259  C4  A1IPT 11 
A1IPT C5  C8  C  0 1 Y N N N N N 18.786 20.528 8.136  0.959  -4.526 2.982  C5  A1IPT 12 
A1IPT C6  C9  C  0 1 Y N N N N N 17.895 19.797 8.899  -0.206 -4.153 2.336  C6  A1IPT 13 
A1IPT C7  C10 C  0 1 Y N N N N N 16.724 20.375 9.376  -0.219 -3.984 0.962  C7  A1IPT 14 
A1IPT C12 C11 C  0 1 N N N N N N 12.154 17.193 12.771 -5.922 -2.742 -1.864 C12 A1IPT 15 
A1IPT C11 C12 C  0 1 Y N N N N N 13.618 17.409 13.012 -4.827 -1.870 -1.396 C11 A1IPT 16 
A1IPT O2  O2  O  0 1 N N N N N N 16.422 19.080 11.383 -1.513 -2.158 0.100  O2  A1IPT 17 
A1IPT CL1 CL1 CL 0 0 N N N N N N 19.018 15.929 16.676 -0.344 2.969  -1.702 CL1 A1IPT 18 
A1IPT C13 C13 C  0 1 Y N N N N N 14.236 16.872 14.129 -4.952 -0.481 -1.491 C13 A1IPT 19 
A1IPT C14 C14 C  0 1 Y N N N N N 15.582 17.082 14.332 -3.933 0.335  -1.054 C14 A1IPT 20 
A1IPT C15 C15 C  0 1 Y N N N N N 16.333 17.834 13.423 -2.773 -0.222 -0.516 C15 A1IPT 21 
A1IPT C16 C16 C  0 1 Y N N N N N 17.770 17.972 13.677 -1.678 0.656  -0.047 C16 A1IPT 22 
A1IPT C17 C17 C  0 1 N N N N N N 20.255 18.629 16.051 1.661  1.721  0.177  C17 A1IPT 23 
A1IPT C18 C18 C  0 1 Y N N N N N 19.546 18.526 17.366 2.226  2.464  -0.966 C18 A1IPT 24 
A1IPT C19 C19 C  0 1 Y N N N N N 18.948 17.316 17.726 1.378  3.078  -1.893 C19 A1IPT 25 
A1IPT C20 C20 C  0 1 Y N N N N N 18.294 17.165 18.935 1.914  3.772  -2.960 C20 A1IPT 26 
A1IPT C21 C21 C  0 1 Y N N N N N 18.217 18.232 19.795 3.285  3.859  -3.113 C21 A1IPT 27 
A1IPT C22 C22 C  0 1 Y N N N N N 18.799 19.440 19.465 4.131  3.253  -2.199 C22 A1IPT 28 
A1IPT C23 C23 C  0 1 Y N N N N N 19.458 19.609 18.253 3.610  2.562  -1.125 C23 A1IPT 29 
A1IPT C24 C24 C  0 1 N N N N N N 20.079 20.950 17.968 4.533  1.910  -0.128 C24 A1IPT 30 
A1IPT C25 C25 C  0 1 Y N N N N N 20.036 17.929 13.626 -0.526 2.344  1.011  C25 A1IPT 31 
A1IPT C26 C26 C  0 1 Y N N N N N 21.321 17.769 13.119 -0.342 3.467  1.811  C26 A1IPT 32 
A1IPT C27 C27 C  0 1 Y N N N N N 21.453 17.351 11.816 -1.423 4.054  2.430  C27 A1IPT 33 
A1IPT C28 C28 C  0 1 Y N N N N N 20.317 17.111 11.042 -2.701 3.535  2.264  C28 A1IPT 34 
A1IPT C29 C29 C  0 1 Y N N N N N 19.039 17.286 11.512 -2.904 2.424  1.476  C29 A1IPT 35 
A1IPT C30 C30 C  0 1 Y N N N N N 18.896 17.695 12.842 -1.818 1.816  0.845  C30 A1IPT 36 
A1IPT C31 C31 C  0 1 Y N N N N N 16.471 21.707 9.082  0.930  -4.187 0.228  C31 A1IPT 37 
A1IPT F1  F1  F  0 1 N N N N N N 21.344 21.025 18.373 5.861  2.145  -0.498 F1  A1IPT 38 
A1IPT F2  F2  F  0 1 N N N N N N 20.055 21.296 16.682 4.300  2.446  1.143  F2  A1IPT 39 
A1IPT F3  F3  F  0 1 N N N N N N 19.449 21.934 18.589 4.293  0.531  -0.104 F3  A1IPT 40 
A1IPT O3  O3  O  0 1 N N N N N N 11.503 16.515 13.611 -5.814 -3.950 -1.781 O3  A1IPT 41 
A1IPT O4  O4  O  0 1 N N N N N N 11.696 17.695 11.722 -7.041 -2.200 -2.384 O4  A1IPT 42 
A1IPT O5  O5  O  0 1 N N N N N N 21.416 18.952 15.967 2.398  1.264  1.028  O5  A1IPT 43 
A1IPT CL2 CL2 CL 0 0 N N N N N N 20.534 16.571 9.397  -4.049 4.291  3.055  CL2 A1IPT 44 
A1IPT H4  H1  H  0 1 N N N N N N 19.098 24.049 7.461  4.492  -5.254 1.683  H4  A1IPT 45 
A1IPT H8  H2  H  0 1 N N N N N N 14.906 20.183 10.480 -1.544 -4.059 -0.709 H8  A1IPT 46 
A1IPT H9  H3  H  0 1 N N N N N N 15.416 18.702 9.601  -2.349 -3.884 0.869  H9  A1IPT 47 
A1IPT H1  H4  H  0 1 N N N N N N 19.237 26.271 6.882  5.546  -6.152 -0.777 H1  A1IPT 48 
A1IPT H2  H5  H  0 1 N N N N N N 17.518 26.136 6.378  5.976  -4.436 -0.578 H2  A1IPT 49 
A1IPT H3  H6  H  0 1 N N N N N N 17.926 26.554 8.076  6.520  -5.635 0.620  H3  A1IPT 50 
A1IPT H10 H7  H  0 1 N N N N N N 13.860 18.574 11.227 -3.571 -3.506 -0.784 H10 A1IPT 51 
A1IPT H5  H8  H  0 1 N N N N N N 19.231 22.424 7.261  3.025  -5.024 2.764  H5  A1IPT 52 
A1IPT H6  H9  H  0 1 N N N N N N 19.685 20.061 7.761  0.963  -4.656 4.054  H6  A1IPT 53 
A1IPT H7  H10 H  0 1 N N N N N N 18.111 18.764 9.128  -1.109 -3.993 2.906  H7  A1IPT 54 
A1IPT H11 H11 H  0 1 N N N N N N 13.665 16.291 14.838 -5.849 -0.047 -1.908 H11 A1IPT 55 
A1IPT H12 H12 H  0 1 N N N N N N 16.063 16.661 15.203 -4.031 1.408  -1.129 H12 A1IPT 56 
A1IPT H13 H13 H  0 1 N N N N N N 17.848 16.217 19.200 1.260  4.246  -3.677 H13 A1IPT 57 
A1IPT H14 H14 H  0 1 N N N N N N 17.698 18.126 20.736 3.699  4.402  -3.950 H14 A1IPT 58 
A1IPT H15 H15 H  0 1 N N N N N N 18.741 20.266 20.159 5.201  3.325  -2.325 H15 A1IPT 59 
A1IPT H16 H16 H  0 1 N N N N N N 22.189 17.967 13.730 0.648  3.877  1.946  H16 A1IPT 60 
A1IPT H17 H17 H  0 1 N N N N N N 22.436 17.208 11.391 -1.276 4.925  3.051  H17 A1IPT 61 
A1IPT H18 H18 H  0 1 N N N N N N 18.179 17.115 10.881 -3.899 2.023  1.350  H18 A1IPT 62 
A1IPT H19 H19 H  0 1 N N N N N N 15.565 22.170 9.445  0.919  -4.054 -0.844 H19 A1IPT 63 
A1IPT H20 H20 H  0 1 N N N N N N 10.772 17.488 11.649 -7.730 -2.811 -2.677 H20 A1IPT 64 
# 
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 
A1IPT C1  N1  SING N N 1  
A1IPT N1  C2  SING N N 2  
A1IPT C2  O1  DOUB N N 3  
A1IPT C2  C3  SING N N 4  
A1IPT C3  C4  DOUB Y N 5  
A1IPT C4  C5  SING Y N 6  
A1IPT C5  C6  DOUB Y N 7  
A1IPT C6  C7  SING Y N 8  
A1IPT C7  C8  SING N N 9  
A1IPT C8  O2  SING N N 10 
A1IPT O2  C9  SING N N 11 
A1IPT C9  C10 DOUB Y N 12 
A1IPT C10 C11 SING Y N 13 
A1IPT C11 C12 SING N N 14 
A1IPT C12 O3  DOUB N N 15 
A1IPT C12 O4  SING N N 16 
A1IPT C11 C13 DOUB Y N 17 
A1IPT C13 C14 SING Y N 18 
A1IPT C14 C15 DOUB Y N 19 
A1IPT C15 C16 SING N N 20 
A1IPT C16 N2  DOUB Y N 21 
A1IPT N2  N3  SING Y N 22 
A1IPT N3  C17 SING N N 23 
A1IPT C17 O5  DOUB N N 24 
A1IPT C17 C18 SING N N 25 
A1IPT C18 C19 DOUB Y N 26 
A1IPT C19 CL1 SING N N 27 
A1IPT C19 C20 SING Y N 28 
A1IPT C20 C21 DOUB Y N 29 
A1IPT C21 C22 SING Y N 30 
A1IPT C22 C23 DOUB Y N 31 
A1IPT C23 C24 SING N N 32 
A1IPT C24 F1  SING N N 33 
A1IPT C24 F2  SING N N 34 
A1IPT C24 F3  SING N N 35 
A1IPT N3  C25 SING Y N 36 
A1IPT C25 C26 DOUB Y N 37 
A1IPT C26 C27 SING Y N 38 
A1IPT C27 C28 DOUB Y N 39 
A1IPT C28 CL2 SING N N 40 
A1IPT C28 C29 SING Y N 41 
A1IPT C29 C30 DOUB Y N 42 
A1IPT C7  C31 DOUB Y N 43 
A1IPT C3  C31 SING Y N 44 
A1IPT C9  C15 SING Y N 45 
A1IPT C16 C30 SING Y N 46 
A1IPT C18 C23 SING Y N 47 
A1IPT C25 C30 SING Y N 48 
A1IPT N1  H4  SING N N 49 
A1IPT C8  H8  SING N N 50 
A1IPT C8  H9  SING N N 51 
A1IPT C1  H1  SING N N 52 
A1IPT C1  H2  SING N N 53 
A1IPT C1  H3  SING N N 54 
A1IPT C10 H10 SING N N 55 
A1IPT C4  H5  SING N N 56 
A1IPT C5  H6  SING N N 57 
A1IPT C6  H7  SING N N 58 
A1IPT C13 H11 SING N N 59 
A1IPT C14 H12 SING N N 60 
A1IPT C20 H13 SING N N 61 
A1IPT C21 H14 SING N N 62 
A1IPT C22 H15 SING N N 63 
A1IPT C26 H16 SING N N 64 
A1IPT C27 H17 SING N N 65 
A1IPT C29 H18 SING N N 66 
A1IPT C31 H19 SING N N 67 
A1IPT O4  H20 SING N N 68 
# 
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 
A1IPT InChI            InChI                1.06  "InChI=1S/C31H20Cl2F3N3O5/c1-37-28(40)17-5-2-4-16(12-17)15-44-25-13-18(30(42)43)8-10-20(25)27-21-14-19(32)9-11-24(21)39(38-27)29(41)26-22(31(34,35)36)6-3-7-23(26)33/h2-14H,15H2,1H3,(H,37,40)(H,42,43)" 
A1IPT InChIKey         InChI                1.06  VBRQXIPDXSTPRY-UHFFFAOYSA-N                                                                                                                                                                              
A1IPT SMILES_CANONICAL CACTVS               3.385 "CNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1"                                                                                                                        
A1IPT SMILES           CACTVS               3.385 "CNC(=O)c1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1"                                                                                                                        
A1IPT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                        
A1IPT SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1cccc(c1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IPT 
_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-[[3-(methylcarbamoyl)phenyl]methoxy]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 
A1IPT "Create component" 2024-09-27 PDBE 
A1IPT "Initial release"  2025-10-08 RCSB 
# 
