data_A1IPS
# 
_chem_comp.id                                    A1IPS 
_chem_comp.name                                  "4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[(2,3-dimethoxyphenyl)methoxy]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H21 Cl2 F3 N2 O6" 
_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                        645.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IPS 
_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        9GW4 
_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 
A1IPS C1  C1  C  0 1 N N N N N N 17.562 24.559 7.723  5.131  6.190  -1.408 C1  A1IPS 1  
A1IPS O1  O1  O  0 1 N N N N N N 17.022 23.699 8.728  5.390  4.832  -1.045 O1  A1IPS 2  
A1IPS C2  C2  C  0 1 Y N N N N N 17.372 22.372 8.700  4.319  3.997  -0.975 C2  A1IPS 3  
A1IPS C3  C3  C  0 1 Y N N N N N 18.469 21.850 8.040  3.048  4.473  -1.255 C3  A1IPS 4  
A1IPS C4  C4  C  0 1 Y N N N N N 18.734 20.495 8.077  1.960  3.623  -1.183 C4  A1IPS 5  
A1IPS C5  C5  C  0 1 Y N N N N N 17.904 19.661 8.783  2.137  2.297  -0.832 C5  A1IPS 6  
A1IPS C6  C6  C  0 1 Y N N N N N 16.792 20.150 9.462  3.402  1.816  -0.551 C6  A1IPS 7  
A1IPS C7  C7  C  0 1 N N N N N N 15.859 19.221 10.181 3.591  0.371  -0.168 C7  A1IPS 8  
A1IPS O2  O2  O  0 1 N N N N N N 16.449 18.710 11.374 2.315  -0.262 -0.052 O2  A1IPS 9  
A1IPS C8  C8  C  0 1 Y N N N N N 15.637 18.101 12.280 2.301  -1.547 0.388  C8  A1IPS 10 
A1IPS C9  C9  C  0 1 Y N N N N N 14.300 17.867 12.034 3.474  -2.149 0.802  C9  A1IPS 11 
A1IPS C10 C10 C  0 1 Y N N N N N 13.496 17.283 13.006 3.457  -3.470 1.254  C10 A1IPS 12 
A1IPS C11 C11 C  0 1 N N N N N N 12.047 17.014 12.698 4.709  -4.115 1.696  C11 A1IPS 13 
A1IPS O3  O3  O  0 1 N N N N N N 11.609 17.414 11.595 5.754  -3.497 1.667  O3  A1IPS 14 
A1IPS O4  O4  O  0 1 N N N N N N 11.355 16.368 13.529 4.693  -5.390 2.133  O4  A1IPS 15 
A1IPS C12 C12 C  0 1 Y N N N N N 14.046 16.934 14.226 2.255  -4.182 1.289  C12 A1IPS 16 
A1IPS C13 C13 C  0 1 Y N N N N N 15.377 17.170 14.486 1.086  -3.583 0.877  C13 A1IPS 17 
A1IPS C14 C14 C  0 1 Y N N N N N 16.185 17.792 13.532 1.097  -2.262 0.429  C14 A1IPS 18 
A1IPS C15 C15 C  0 1 Y N N N N N 17.619 17.944 13.806 -0.161 -1.617 -0.009 C15 A1IPS 19 
A1IPS N1  N1  N  0 1 Y N N N N N 18.035 18.266 15.018 -0.603 -0.444 0.373  N1  A1IPS 20 
A1IPS N2  N2  N  0 1 Y N N N N N 19.415 18.238 14.996 -1.824 -0.167 -0.249 N2  A1IPS 21 
A1IPS C16 C16 C  0 1 N N N N N N 20.155 18.489 16.148 -2.551 0.955  -0.079 C16 A1IPS 22 
A1IPS O5  O5  O  0 1 N N N N N N 21.340 18.695 16.032 -2.421 1.885  -0.850 O5  A1IPS 23 
A1IPS C17 C17 C  0 1 Y N N N N N 19.420 18.401 17.449 -3.503 1.054  1.044  C17 A1IPS 24 
A1IPS C18 C18 C  0 1 Y N N N N N 18.781 17.211 17.781 -3.586 0.026  1.988  C18 A1IPS 25 
A1IPS CL1 CL1 CL 0 0 N N N N N N 18.856 15.831 16.746 -2.568 -1.372 1.843  CL1 A1IPS 26 
A1IPS C19 C19 C  0 1 Y N N N N N 18.089 17.074 18.968 -4.480 0.127  3.036  C19 A1IPS 27 
A1IPS C20 C20 C  0 1 Y N N N N N 18.024 18.140 19.837 -5.291 1.240  3.152  C20 A1IPS 28 
A1IPS C21 C21 C  0 1 Y N N N N N 18.642 19.334 19.532 -5.215 2.261  2.221  C21 A1IPS 29 
A1IPS C22 C22 C  0 1 Y N N N N N 19.334 19.484 18.334 -4.323 2.178  1.172  C22 A1IPS 30 
A1IPS C23 C23 C  0 1 N N N N N N 20.026 20.790 18.059 -4.237 3.294  0.163  C23 A1IPS 31 
A1IPS F1  F1  F  0 1 N N N N N N 19.923 21.190 16.809 -4.542 2.798  -1.108 F1  A1IPS 32 
A1IPS F2  F2  F  0 1 N N N N N N 21.329 20.712 18.266 -5.148 4.300  0.502  F2  A1IPS 33 
A1IPS F3  F3  F  0 1 N N N N N N 19.592 21.777 18.818 -2.941 3.821  0.160  F3  A1IPS 34 
A1IPS C24 C24 C  0 1 Y N N N N N 19.888 17.814 13.760 -2.167 -1.224 -1.065 C24 A1IPS 35 
A1IPS C25 C25 C  0 1 Y N N N N N 21.171 17.600 13.257 -3.250 -1.479 -1.900 C25 A1IPS 36 
A1IPS C26 C26 C  0 1 Y N N N N N 21.285 17.128 11.968 -3.309 -2.659 -2.606 C26 A1IPS 37 
A1IPS C27 C27 C  0 1 Y N N N N N 20.139 16.918 11.197 -2.296 -3.603 -2.493 C27 A1IPS 38 
A1IPS CL2 CL2 CL 0 0 N N N N N N 20.318 16.333 9.563  -2.395 -5.088 -3.387 CL2 A1IPS 39 
A1IPS C28 C28 C  0 1 Y N N N N N 18.870 17.166 11.662 -1.215 -3.370 -1.671 C28 A1IPS 40 
A1IPS C29 C29 C  0 1 Y N N N N N 18.739 17.610 12.983 -1.138 -2.175 -0.954 C29 A1IPS 41 
A1IPS C30 C30 C  0 1 Y N N N N N 16.518 21.505 9.400  4.497  2.662  -0.627 C30 A1IPS 42 
A1IPS O6  O6  O  0 1 N N N N N N 15.402 21.968 10.080 5.744  2.189  -0.357 O6  A1IPS 43 
A1IPS C31 C31 C  0 1 N N N N N N 14.378 22.627 9.343  6.185  2.262  1.000  C31 A1IPS 44 
A1IPS H1  H1  H  0 1 N N N N N N 17.192 25.583 7.878  6.069  6.746  -1.428 H1  A1IPS 45 
A1IPS H2  H2  H  0 1 N N N N N N 18.660 24.553 7.787  4.671  6.220  -2.396 H2  A1IPS 46 
A1IPS H3  H3  H  0 1 N N N N N N 17.250 24.203 6.730  4.458  6.639  -0.679 H3  A1IPS 47 
A1IPS H4  H4  H  0 1 N N N N N N 19.125 22.508 7.490  2.907  5.508  -1.528 H4  A1IPS 48 
A1IPS H5  H5  H  0 1 N N N N N N 19.589 20.094 7.553  0.970  3.995  -1.401 H5  A1IPS 49 
A1IPS H6  H6  H  0 1 N N N N N N 18.118 18.603 8.812  1.285  1.636  -0.776 H6  A1IPS 50 
A1IPS H7  H7  H  0 1 N N N N N N 14.941 19.768 10.442 4.178  -0.134 -0.935 H7  A1IPS 51 
A1IPS H8  H8  H  0 1 N N N N N N 15.609 18.380 9.517  4.114  0.313  0.787  H8  A1IPS 52 
A1IPS H9  H9  H  0 1 N N N N N N 13.875 18.139 11.079 4.403  -1.598 0.775  H9  A1IPS 53 
A1IPS H10 H10 H  0 1 N N N N N N 10.479 16.244 13.184 5.537  -5.769 2.412  H10 A1IPS 54 
A1IPS H11 H11 H  0 1 N N N N N N 13.426 16.473 14.981 2.243  -5.204 1.638  H11 A1IPS 55 
A1IPS H12 H12 H  0 1 N N N N N N 15.799 16.872 15.434 0.158  -4.135 0.904  H12 A1IPS 56 
A1IPS H13 H13 H  0 1 N N N N N N 17.604 16.141 19.212 -4.545 -0.666 3.767  H13 A1IPS 57 
A1IPS H14 H14 H  0 1 N N N N N N 17.484 18.040 20.767 -5.989 1.314  3.974  H14 A1IPS 58 
A1IPS H15 H15 H  0 1 N N N N N N 18.589 20.159 20.228 -5.852 3.128  2.318  H15 A1IPS 59 
A1IPS H16 H16 H  0 1 N N N N N N 22.046 17.798 13.858 -4.043 -0.752 -1.994 H16 A1IPS 60 
A1IPS H17 H17 H  0 1 N N N N N N 22.260 16.920 11.553 -4.152 -2.854 -3.254 H17 A1IPS 61 
A1IPS H18 H18 H  0 1 N N N N N N 18.005 17.024 11.031 -0.430 -4.106 -1.586 H18 A1IPS 62 
A1IPS H19 H19 H  0 1 N N N N N N 13.570 22.929 10.026 6.190  3.303  1.324  H19 A1IPS 63 
A1IPS H20 H20 H  0 1 N N N N N N 14.796 23.518 8.852  5.510  1.687  1.634  H20 A1IPS 64 
A1IPS H21 H21 H  0 1 N N N N N N 13.977 21.943 8.581  7.193  1.853  1.077  H21 A1IPS 65 
# 
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 
A1IPS C1  O1  SING N N 1  
A1IPS C3  C4  DOUB Y N 2  
A1IPS C3  C2  SING Y N 3  
A1IPS C4  C5  SING Y N 4  
A1IPS C2  O1  SING N N 5  
A1IPS C2  C30 DOUB Y N 6  
A1IPS C5  C6  DOUB Y N 7  
A1IPS C31 O6  SING N N 8  
A1IPS C30 C6  SING Y N 9  
A1IPS C30 O6  SING N N 10 
A1IPS C6  C7  SING N N 11 
A1IPS CL2 C27 SING N N 12 
A1IPS C7  O2  SING N N 13 
A1IPS C27 C28 DOUB Y N 14 
A1IPS C27 C26 SING Y N 15 
A1IPS O2  C8  SING N N 16 
A1IPS O3  C11 DOUB N N 17 
A1IPS C28 C29 SING Y N 18 
A1IPS C26 C25 DOUB Y N 19 
A1IPS C9  C8  DOUB Y N 20 
A1IPS C9  C10 SING Y N 21 
A1IPS C8  C14 SING Y N 22 
A1IPS C11 C10 SING N N 23 
A1IPS C11 O4  SING N N 24 
A1IPS C29 C24 DOUB Y N 25 
A1IPS C29 C15 SING Y N 26 
A1IPS C10 C12 DOUB Y N 27 
A1IPS C25 C24 SING Y N 28 
A1IPS C14 C15 SING N N 29 
A1IPS C14 C13 DOUB Y N 30 
A1IPS C24 N2  SING Y N 31 
A1IPS C15 N1  DOUB Y N 32 
A1IPS C12 C13 SING Y N 33 
A1IPS N2  N1  SING Y N 34 
A1IPS N2  C16 SING N N 35 
A1IPS O5  C16 DOUB N N 36 
A1IPS C16 C17 SING N N 37 
A1IPS CL1 C18 SING N N 38 
A1IPS F1  C23 SING N N 39 
A1IPS C17 C18 DOUB Y N 40 
A1IPS C17 C22 SING Y N 41 
A1IPS C18 C19 SING Y N 42 
A1IPS C23 F2  SING N N 43 
A1IPS C23 C22 SING N N 44 
A1IPS C23 F3  SING N N 45 
A1IPS C22 C21 DOUB Y N 46 
A1IPS C19 C20 DOUB Y N 47 
A1IPS C21 C20 SING Y N 48 
A1IPS C1  H1  SING N N 49 
A1IPS C1  H2  SING N N 50 
A1IPS C1  H3  SING N N 51 
A1IPS C3  H4  SING N N 52 
A1IPS C4  H5  SING N N 53 
A1IPS C5  H6  SING N N 54 
A1IPS C7  H7  SING N N 55 
A1IPS C7  H8  SING N N 56 
A1IPS C9  H9  SING N N 57 
A1IPS O4  H10 SING N N 58 
A1IPS C12 H11 SING N N 59 
A1IPS C13 H12 SING N N 60 
A1IPS C19 H13 SING N N 61 
A1IPS C20 H14 SING N N 62 
A1IPS C21 H15 SING N N 63 
A1IPS C25 H16 SING N N 64 
A1IPS C26 H17 SING N N 65 
A1IPS C28 H18 SING N N 66 
A1IPS C31 H19 SING N N 67 
A1IPS C31 H20 SING N N 68 
A1IPS C31 H21 SING N N 69 
# 
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 
A1IPS InChI            InChI                1.06  "InChI=1S/C31H21Cl2F3N2O6/c1-42-24-8-3-5-17(28(24)43-2)15-44-25-13-16(30(40)41)9-11-19(25)27-20-14-18(32)10-12-23(20)38(37-27)29(39)26-21(31(34,35)36)6-4-7-22(26)33/h3-14H,15H2,1-2H3,(H,40,41)" 
A1IPS InChIKey         InChI                1.06  ZUYOKBQICCCCIH-UHFFFAOYSA-N                                                                                                                                                                       
A1IPS SMILES_CANONICAL CACTVS               3.385 "COc1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1OC"                                                                                                                    
A1IPS SMILES           CACTVS               3.385 "COc1cccc(COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)c1OC"                                                                                                                    
A1IPS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1OC)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                    
A1IPS SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1OC)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IPS 
_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-[(2,3-dimethoxyphenyl)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 
A1IPS "Create component" 2024-09-27 PDBE 
A1IPS "Initial release"  2025-10-08 RCSB 
# 
