data_A1IZR
# 
_chem_comp.id                                    A1IZR 
_chem_comp.name                                  "4-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]-2,6-bis(chloranyl)phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 Cl2 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-24 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        400.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZR 
_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        9I3Q 
_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 
A1IZR C1  C1  C  0 1 N N N N N N -0.100 12.564 -13.539 -6.506 0.128  0.685  C1  A1IZR 1  
A1IZR C2  C2  C  0 1 N N N N N N -0.273 13.511 -14.725 -7.016 -0.948 1.645  C2  A1IZR 2  
A1IZR C3  C3  C  0 1 Y N N N N N -0.853 11.251 -13.711 -5.132 -0.248 0.194  C3  A1IZR 3  
A1IZR C7  C4  C  0 1 N N N N N N -4.107 7.438  -14.628 -0.177 -0.754 -0.687 C7  A1IZR 4  
A1IZR C8  C5  C  0 1 Y N N N N N -2.806 10.009 -14.391 -2.802 0.240  -0.009 C8  A1IZR 5  
A1IZR C9  C6  C  0 1 Y N N N N N -2.135 11.217 -14.252 -4.055 0.587  0.441  C9  A1IZR 6  
A1IZR C10 C7  C  0 1 Y N N N N N -5.824 5.683  -15.171 2.219  -0.917 -0.549 C10 A1IZR 7  
A1IZR C11 C8  C  0 1 Y N N N N N -6.459 6.280  -16.256 3.235  -1.745 -0.092 C11 A1IZR 8  
A1IZR C12 C9  C  0 1 Y N N N N N -7.650 5.759  -16.725 4.456  -1.205 0.267  C12 A1IZR 9  
A1IZR C13 C10 C  0 1 Y N N N N N -8.241 4.641  -16.148 4.666  0.163  0.170  C13 A1IZR 10 
A1IZR C14 C11 C  0 1 Y N N N N N -7.578 4.059  -15.067 3.650  0.990  -0.287 C14 A1IZR 11 
A1IZR C15 C12 C  0 1 Y N N N N N -6.387 4.560  -14.581 2.431  0.451  -0.652 C15 A1IZR 12 
A1IZR CL1 CL1 CL 0 0 N N N N N N -8.270 2.666  -14.314 3.913  2.702  -0.407 CL1 A1IZR 13 
A1IZR O2  O1  O  0 1 N N N N N N -9.401 4.180  -16.649 5.868  0.693  0.524  O2  A1IZR 14 
A1IZR CL  CL2 CL 0 0 N N N N N N -8.444 6.516  -18.063 5.727  -2.240 0.840  CL  A1IZR 15 
A1IZR N2  N1  N  0 1 N N N N N N -4.596 6.181  -14.679 0.981  -1.463 -0.913 N2  A1IZR 16 
A1IZR N   N2  N  0 1 N N N N N N -2.860 7.573  -14.119 -1.335 -1.284 -1.169 N   A1IZR 17 
A1IZR N1  N3  N  0 1 N N N N N N -4.840 8.444  -15.066 -0.072 0.358  -0.036 N1  A1IZR 18 
A1IZR S   S1  S  0 1 N N N N N N -4.413 9.976  -15.076 -1.410 1.280  0.297  S   A1IZR 19 
A1IZR O   O2  O  0 1 N N N N N N -5.311 10.706 -14.221 -1.449 2.307  -0.684 O   A1IZR 20 
A1IZR O1  O3  O  0 1 N N N N N N -4.343 10.426 -16.436 -1.391 1.531  1.695  O1  A1IZR 21 
A1IZR C6  C13 C  0 1 Y N N N N N -2.200 8.799  -13.985 -2.606 -0.944 -0.713 C6  A1IZR 22 
A1IZR C5  C14 C  0 1 Y N N N N N -0.916 8.848  -13.438 -3.688 -1.781 -0.953 C5  A1IZR 23 
A1IZR C4  C15 C  0 1 Y N N N N N -0.260 10.059 -13.307 -4.945 -1.430 -0.499 C4  A1IZR 24 
A1IZR C   C16 C  0 1 N N N N N N -0.502 13.256 -12.238 -7.459 0.243  -0.506 C   A1IZR 25 
A1IZR H1  H1  H  0 1 N N N N N N 0.971  12.322 -13.465 -6.457 1.085  1.205  H1  A1IZR 26 
A1IZR H2  H2  H  0 1 N N N N N N 0.292  14.437 -14.541 -7.066 -1.905 1.125  H2  A1IZR 27 
A1IZR H3  H3  H  0 1 N N N N N N 0.103  13.027 -15.638 -6.337 -1.030 2.493  H3  A1IZR 28 
A1IZR H4  H4  H  0 1 N N N N N N -1.339 13.751 -14.850 -8.010 -0.676 2.000  H4  A1IZR 29 
A1IZR H5  H5  H  0 1 N N N N N N -2.610 12.135 -14.565 -4.199 1.509  0.986  H5  A1IZR 30 
A1IZR H6  H6  H  0 1 N N N N N N -6.023 7.147  -16.730 3.072  -2.809 -0.016 H6  A1IZR 31 
A1IZR H7  H7  H  0 1 N N N N N N -5.896 4.081  -13.747 1.642  1.094  -1.013 H7  A1IZR 32 
A1IZR H8  H8  H  0 1 N N N N N N -9.679 3.418  -16.155 6.504  0.744  -0.202 H8  A1IZR 33 
A1IZR H9  H9  H  0 1 N N N N N N -3.985 5.483  -14.305 0.940  -2.341 -1.324 H9  A1IZR 34 
A1IZR H10 H10 H  0 1 N N N N N N -2.382 6.747  -13.821 -1.270 -1.944 -1.877 H10 A1IZR 35 
A1IZR H11 H11 H  0 1 N N N N N N -0.433 7.937  -13.116 -3.548 -2.703 -1.497 H11 A1IZR 36 
A1IZR H12 H12 H  0 1 N N N N N N 0.733  10.079 -12.882 -5.785 -2.082 -0.687 H12 A1IZR 37 
A1IZR H13 H13 H  0 1 N N N N N N -0.371 12.560 -11.396 -7.095 1.010  -1.190 H13 A1IZR 38 
A1IZR H14 H14 H  0 1 N N N N N N 0.131  14.142 -12.083 -7.508 -0.714 -1.026 H14 A1IZR 39 
A1IZR H15 H15 H  0 1 N N N N N N -1.556 13.565 -12.298 -8.453 0.515  -0.151 H15 A1IZR 40 
# 
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 
A1IZR CL  C12 SING N N 1  
A1IZR C12 C11 DOUB Y N 2  
A1IZR C12 C13 SING Y N 3  
A1IZR O2  C13 SING N N 4  
A1IZR O1  S   DOUB N N 5  
A1IZR C11 C10 SING Y N 6  
A1IZR C13 C14 DOUB Y N 7  
A1IZR C10 N2  SING N N 8  
A1IZR C10 C15 DOUB Y N 9  
A1IZR S   N1  SING N N 10 
A1IZR S   C8  SING N N 11 
A1IZR S   O   DOUB N N 12 
A1IZR C14 C15 SING Y N 13 
A1IZR C14 CL1 SING N N 14 
A1IZR N1  C7  DOUB N N 15 
A1IZR C2  C1  SING N N 16 
A1IZR N2  C7  SING N N 17 
A1IZR C7  N   SING N N 18 
A1IZR C8  C9  DOUB Y N 19 
A1IZR C8  C6  SING Y N 20 
A1IZR C9  C3  SING Y N 21 
A1IZR N   C6  SING N N 22 
A1IZR C6  C5  DOUB Y N 23 
A1IZR C3  C1  SING N N 24 
A1IZR C3  C4  DOUB Y N 25 
A1IZR C1  C   SING N N 26 
A1IZR C5  C4  SING Y N 27 
A1IZR C1  H1  SING N N 28 
A1IZR C2  H2  SING N N 29 
A1IZR C2  H3  SING N N 30 
A1IZR C2  H4  SING N N 31 
A1IZR C9  H5  SING N N 32 
A1IZR C11 H6  SING N N 33 
A1IZR C15 H7  SING N N 34 
A1IZR O2  H8  SING N N 35 
A1IZR N2  H9  SING N N 36 
A1IZR N   H10 SING N N 37 
A1IZR C5  H11 SING N N 38 
A1IZR C4  H12 SING N N 39 
A1IZR C   H13 SING N N 40 
A1IZR C   H14 SING N N 41 
A1IZR C   H15 SING N N 42 
# 
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 
A1IZR InChI            InChI                1.06  "InChI=1S/C16H15Cl2N3O3S/c1-8(2)9-3-4-13-14(5-9)25(23,24)21-16(20-13)19-10-6-11(17)15(22)12(18)7-10/h3-8,22H,1-2H3,(H2,19,20,21)" 
A1IZR InChIKey         InChI                1.06  MZBADMWUAMNYAJ-UHFFFAOYSA-N                                                                                                       
A1IZR SMILES_CANONICAL CACTVS               3.385 "CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3cc(Cl)c(O)c(Cl)c3"                                                                            
A1IZR SMILES           CACTVS               3.385 "CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3cc(Cl)c(O)c(Cl)c3"                                                                            
A1IZR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3cc(c(c(c3)Cl)O)Cl"                                                                            
A1IZR SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3cc(c(c(c3)Cl)O)Cl"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IZR 
_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-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]-2,6-bis(chloranyl)phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZR "Create component" 2025-01-24 PDBE 
A1IZR "Initial release"  2025-11-12 RCSB 
# 
