data_A1IP8
# 
_chem_comp.id                                    A1IP8 
_chem_comp.name                                  "4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-chloranyl-indazol-3-yl]-3-phenylmethoxy-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H17 Cl3 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-30 
_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                        551.805 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IP8 
_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        9GWX 
_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 
A1IP8 C1  C1  C  0 1 N N N N N N -34.691 16.707 12.660 -6.046 -1.137 1.734  C1  A1IP8 1  
A1IP8 C10 C2  C  0 1 Y N N N N N -28.468 17.261 19.164 5.759  0.762  1.948  C10 A1IP8 2  
A1IP8 C11 C3  C  0 1 Y N N N N N -28.477 18.485 19.793 5.513  -0.252 2.857  C11 A1IP8 3  
A1IP8 C12 C4  C  0 1 Y N N N N N -27.869 19.576 19.218 4.326  -0.962 2.808  C12 A1IP8 4  
A1IP8 C13 C5  C  0 1 Y N N N N N -27.243 19.429 17.992 3.378  -0.663 1.849  C13 A1IP8 5  
A1IP8 C14 C6  C  0 1 Y N N N N N -26.826 17.374 13.635 1.427  -1.230 -0.987 C14 A1IP8 6  
A1IP8 C15 C7  C  0 1 Y N N N N N -25.551 17.167 13.111 2.335  -1.923 -1.779 C15 A1IP8 7  
A1IP8 C16 C8  C  0 1 Y N N N N N -25.458 16.726 11.812 1.944  -3.076 -2.423 C16 A1IP8 8  
A1IP8 C17 C9  C  0 1 Y N N N N N -26.615 16.536 11.056 0.647  -3.556 -2.290 C17 A1IP8 9  
A1IP8 C18 C10 C  0 1 Y N N N N N -27.879 16.753 11.548 -0.267 -2.883 -1.510 C18 A1IP8 10 
A1IP8 C19 C11 C  0 1 Y N N N N N -27.988 17.182 12.874 0.114  -1.713 -0.851 C19 A1IP8 11 
A1IP8 C2  C12 C  0 1 Y N N N N N -33.237 16.941 12.956 -4.640 -1.040 1.296  C2  A1IP8 12 
A1IP8 C20 C13 C  0 1 Y N N N N N -31.106 17.788 12.249 -2.820 0.265  0.417  C20 A1IP8 13 
A1IP8 C21 C14 C  0 1 N N N N N N -31.004 18.947 10.165 -3.256 2.524  -0.180 C21 A1IP8 14 
A1IP8 C22 C15 C  0 1 Y N N N N N -30.106 19.933 9.482  -2.560 3.707  -0.804 C22 A1IP8 15 
A1IP8 C23 C16 C  0 1 Y N N N N N -30.405 21.285 9.515  -2.627 3.905  -2.171 C23 A1IP8 16 
A1IP8 C24 C17 C  0 1 Y N N N N N -29.577 22.200 8.885  -1.989 4.990  -2.743 C24 A1IP8 17 
A1IP8 C25 C18 C  0 1 Y N N N N N -28.448 21.766 8.222  -1.286 5.876  -1.950 C25 A1IP8 18 
A1IP8 C26 C19 C  0 1 Y N N N N N -28.136 20.423 8.190  -1.220 5.678  -0.583 C26 A1IP8 19 
A1IP8 C27 C20 C  0 1 Y N N N N N -28.962 19.508 8.826  -1.861 4.596  -0.010 C27 A1IP8 20 
A1IP8 C28 C21 C  0 1 Y N N N N N -32.451 17.593 12.014 -4.137 0.176  0.827  C28 A1IP8 21 
A1IP8 C3  C22 C  0 1 Y N N N N N -32.668 16.481 14.136 -3.811 -2.164 1.354  C3  A1IP8 22 
A1IP8 C4  C23 C  0 1 Y N N N N N -31.327 16.695 14.387 -2.499 -2.076 0.947  C4  A1IP8 23 
A1IP8 C5  C24 C  0 1 Y N N N N N -30.533 17.381 13.463 -1.993 -0.864 0.473  C5  A1IP8 24 
A1IP8 C6  C25 C  0 1 Y N N N N N -29.093 17.504 13.720 -0.583 -0.771 0.036  C6  A1IP8 25 
A1IP8 C7  C26 C  0 1 N N N N N N -26.511 18.095 16.011 2.609  0.689  -0.096 C7  A1IP8 26 
A1IP8 C8  C27 C  0 1 Y N N N N N -27.215 18.211 17.330 3.619  0.359  0.927  C8  A1IP8 27 
A1IP8 C9  C28 C  0 1 Y N N N N N -27.839 17.129 17.938 4.818  1.076  0.987  C9  A1IP8 28 
A1IP8 N1  N1  N  0 1 Y N N N N N -28.656 17.836 14.922 0.271  0.166  0.370  N1  A1IP8 29 
A1IP8 N2  N2  N  0 1 Y N N N N N -27.275 17.794 14.881 1.510  -0.080 -0.230 N2  A1IP8 30 
A1IP8 O1  O1  O  0 1 N N N N N N -35.145 17.230 11.614 -6.768 -0.162 1.679  O1  A1IP8 31 
A1IP8 O2  O2  O  0 1 N N N N N N -35.342 15.964 13.438 -6.530 -2.309 2.191  O2  A1IP8 32 
A1IP8 O3  O3  O  0 1 N N N N N N -25.316 18.260 15.922 2.767  1.653  -0.818 O3  A1IP8 33 
A1IP8 O4  O4  O  0 1 N N N N N N -30.351 18.461 11.344 -2.328 1.446  -0.039 O4  A1IP8 34 
A1IP8 CL1 CL1 CL 0 0 N N N N N N -27.833 15.577 17.166 5.124  2.357  -0.144 CL1 A1IP8 35 
A1IP8 CL2 CL2 CL 0 0 N N N N N N -26.469 20.797 17.256 1.891  -1.557 1.789  CL2 A1IP8 36 
A1IP8 CL3 CL3 CL 0 0 N N N N N N -26.451 15.987 9.410  0.176  -5.010 -3.111 CL3 A1IP8 37 
A1IP8 H3  H1  H  0 1 N N N N N N -28.948 16.410 19.624 6.687  1.312  1.993  H3  A1IP8 38 
A1IP8 H4  H2  H  0 1 N N N N N N -28.967 18.590 20.750 6.251  -0.490 3.608  H4  A1IP8 39 
A1IP8 H5  H3  H  0 1 N N N N N N -27.880 20.534 19.716 4.141  -1.751 3.521  H5  A1IP8 40 
A1IP8 H6  H4  H  0 1 N N N N N N -24.667 17.347 13.705 3.345  -1.558 -1.890 H6  A1IP8 41 
A1IP8 H7  H5  H  0 1 N N N N N N -24.490 16.527 11.377 2.652  -3.612 -3.038 H7  A1IP8 42 
A1IP8 H8  H6  H  0 1 N N N N N N -28.754 16.598 10.934 -1.275 -3.259 -1.408 H8  A1IP8 43 
A1IP8 H10 H7  H  0 1 N N N N N N -31.213 18.107 9.486  -3.639 2.805  0.801  H10 A1IP8 44 
A1IP8 H9  H8  H  0 1 N N N N N N -31.948 19.438 10.442 -4.083 2.211  -0.817 H9  A1IP8 45 
A1IP8 H11 H9  H  0 1 N N N N N N -31.288 21.628 10.034 -3.177 3.213  -2.791 H11 A1IP8 46 
A1IP8 H12 H10 H  0 1 N N N N N N -29.816 23.253 8.913  -2.040 5.144  -3.811 H12 A1IP8 47 
A1IP8 H13 H11 H  0 1 N N N N N N -27.807 22.480 7.727  -0.787 6.723  -2.397 H13 A1IP8 48 
A1IP8 H14 H12 H  0 1 N N N N N N -27.251 20.085 7.671  -0.670 6.371  0.037  H14 A1IP8 49 
A1IP8 H15 H13 H  0 1 N N N N N N -28.712 18.458 8.810  -1.813 4.444  1.058  H15 A1IP8 50 
A1IP8 H16 H14 H  0 1 N N N N N N -32.894 17.948 11.095 -4.776 1.046  0.785  H16 A1IP8 51 
A1IP8 H1  H15 H  0 1 N N N N N N -33.275 15.955 14.858 -4.200 -3.102 1.720  H1  A1IP8 52 
A1IP8 H2  H16 H  0 1 N N N N N N -30.888 16.330 15.304 -1.860 -2.945 0.993  H2  A1IP8 53 
A1IP8 H17 H17 H  0 1 N N N N N N -36.228 15.861 13.111 -7.456 -2.323 2.467  H17 A1IP8 54 
# 
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 
A1IP8 O1  C1  DOUB N N 1  
A1IP8 C1  O2  SING N N 2  
A1IP8 C1  C2  SING N N 3  
A1IP8 C2  C3  DOUB Y N 4  
A1IP8 C3  C4  SING Y N 5  
A1IP8 C4  C5  DOUB Y N 6  
A1IP8 C5  C6  SING N N 7  
A1IP8 C6  N1  DOUB Y N 8  
A1IP8 N1  N2  SING Y N 9  
A1IP8 N2  C7  SING N N 10 
A1IP8 C7  O3  DOUB N N 11 
A1IP8 C7  C8  SING N N 12 
A1IP8 C8  C9  DOUB Y N 13 
A1IP8 C9  CL1 SING N N 14 
A1IP8 C9  C10 SING Y N 15 
A1IP8 C10 C11 DOUB Y N 16 
A1IP8 C11 C12 SING Y N 17 
A1IP8 C12 C13 DOUB Y N 18 
A1IP8 C13 CL2 SING N N 19 
A1IP8 N2  C14 SING Y N 20 
A1IP8 C14 C15 DOUB Y N 21 
A1IP8 C15 C16 SING Y N 22 
A1IP8 C16 C17 DOUB Y N 23 
A1IP8 C17 CL3 SING N N 24 
A1IP8 C17 C18 SING Y N 25 
A1IP8 C18 C19 DOUB Y N 26 
A1IP8 C5  C20 SING Y N 27 
A1IP8 C20 O4  SING N N 28 
A1IP8 O4  C21 SING N N 29 
A1IP8 C21 C22 SING N N 30 
A1IP8 C22 C23 DOUB Y N 31 
A1IP8 C23 C24 SING Y N 32 
A1IP8 C24 C25 DOUB Y N 33 
A1IP8 C25 C26 SING Y N 34 
A1IP8 C26 C27 DOUB Y N 35 
A1IP8 C20 C28 DOUB Y N 36 
A1IP8 C2  C28 SING Y N 37 
A1IP8 C6  C19 SING Y N 38 
A1IP8 C22 C27 SING Y N 39 
A1IP8 C8  C13 SING Y N 40 
A1IP8 C14 C19 SING Y N 41 
A1IP8 C10 H3  SING N N 42 
A1IP8 C11 H4  SING N N 43 
A1IP8 C12 H5  SING N N 44 
A1IP8 C15 H6  SING N N 45 
A1IP8 C16 H7  SING N N 46 
A1IP8 C18 H8  SING N N 47 
A1IP8 C21 H10 SING N N 48 
A1IP8 C21 H9  SING N N 49 
A1IP8 C23 H11 SING N N 50 
A1IP8 C24 H12 SING N N 51 
A1IP8 C25 H13 SING N N 52 
A1IP8 C26 H14 SING N N 53 
A1IP8 C27 H15 SING N N 54 
A1IP8 C28 H16 SING N N 55 
A1IP8 C3  H1  SING N N 56 
A1IP8 C4  H2  SING N N 57 
A1IP8 O2  H17 SING N N 58 
# 
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 
A1IP8 InChI            InChI                1.06  "InChI=1S/C28H17Cl3N2O4/c29-18-10-12-23-20(14-18)26(32-33(23)27(34)25-21(30)7-4-8-22(25)31)19-11-9-17(28(35)36)13-24(19)37-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,35,36)" 
A1IP8 InChIKey         InChI                1.06  PKSLPWWJEIPYJF-UHFFFAOYSA-N                                                                                                                                          
A1IP8 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4Cl)c5ccc(Cl)cc35"                                                                                                 
A1IP8 SMILES           CACTVS               3.385 "OC(=O)c1ccc(c(OCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4Cl)c5ccc(Cl)cc35"                                                                                                 
A1IP8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)Cl)Cl)C(=O)O"                                                                                                 
A1IP8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)Cl)Cl)C(=O)O"                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IP8 
_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-[2,6-bis(chloranyl)phenyl]carbonyl-5-chloranyl-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 
A1IP8 "Create component" 2024-09-30 PDBE 
A1IP8 "Initial release"  2025-10-08 RCSB 
# 
