data_A1I0K
# 
_chem_comp.id                                    A1I0K 
_chem_comp.name                                  "4-[[1,1-bis(oxidanylidene)-7-propan-2-yl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-yl]amino]benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-30 
_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                        359.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I0K 
_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        9I6E 
_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 
A1I0K C1  C1  C 0 1 N N N N N N -21.361 14.711 14.288 6.083  0.594  -0.544 C1  A1I0K 1  
A1I0K C2  C2  C 0 1 N N N N N N -21.815 15.247 15.647 6.643  -0.096 -1.790 C2  A1I0K 2  
A1I0K C3  C3  C 0 1 Y N N N N N -20.976 13.238 14.334 4.733  0.013  -0.213 C3  A1I0K 3  
A1I0K C7  C4  C 0 1 N N N N N N -20.913 8.161  14.640 -0.185 -0.991 0.407  C7  A1I0K 4  
A1I0K C8  C5  C 0 1 Y N N N N N -21.660 10.946 14.558 2.382  0.295  0.107  C8  A1I0K 5  
A1I0K C9  C6  C 0 1 Y N N N N N -21.977 12.293 14.506 3.614  0.829  -0.196 C9  A1I0K 6  
A1I0K C10 C7  C 0 1 Y N N N N N -21.052 5.654  14.773 -2.564 -1.223 0.201  C10 A1I0K 7  
A1I0K C11 C8  C 0 1 Y N N N N N -22.282 5.386  14.184 -3.539 -1.909 -0.516 C11 A1I0K 8  
A1I0K C12 C9  C 0 1 Y N N N N N -22.868 4.140  14.330 -4.786 -1.353 -0.693 C12 A1I0K 9  
A1I0K C13 C10 C 0 1 Y N N N N N -22.235 3.138  15.063 -5.071 -0.096 -0.152 C13 A1I0K 10 
A1I0K C14 C11 C 0 1 Y N N N N N -21.002 3.410  15.641 -4.090 0.591  0.569  C14 A1I0K 11 
A1I0K C15 C12 C 0 1 Y N N N N N -20.415 4.655  15.504 -2.846 0.029  0.742  C15 A1I0K 12 
A1I0K C16 C13 C 0 1 N N N N N N -22.849 1.786  15.224 -6.405 0.504  -0.340 C16 A1I0K 13 
A1I0K O2  O1  O 0 1 N N N N N N -22.496 1.027  16.131 -7.257 -0.094 -0.966 O2  A1I0K 14 
A1I0K O3  O2  O 0 1 N N N N N N -23.761 1.486  14.348 -6.679 1.715  0.183  O3  A1I0K 15 
A1I0K N2  N1  N 0 1 N N N N N N -20.405 6.907  14.661 -1.306 -1.791 0.384  N2  A1I0K 16 
A1I0K N   N2  N 0 1 N N N N N N -20.002 9.152  14.475 1.000  -1.589 0.706  N   A1I0K 17 
A1I0K N1  N3  N 0 1 N N N N N N -22.210 8.358  14.788 -0.350 0.264  0.143  N1  A1I0K 18 
A1I0K S   S1  S 0 1 N N N N N N -22.935 9.772  14.744 0.938  1.308  0.135  S   A1I0K 19 
A1I0K O   O3  O 0 1 N N N N N N -23.757 9.785  13.559 0.899  1.991  -1.110 O   A1I0K 20 
A1I0K O1  O4  O 0 1 N N N N N N -23.633 10.016 15.980 0.932  1.970  1.393  O1  A1I0K 21 
A1I0K C6  C14 C 0 1 Y N N N N N -20.326 10.508 14.430 2.250  -1.059 0.398  C6  A1I0K 22 
A1I0K C5  C15 C 0 1 Y N N N N N -19.325 11.464 14.262 3.375  -1.874 0.372  C5  A1I0K 23 
A1I0K C4  C16 C 0 1 Y N N N N N -19.658 12.812 14.218 4.609  -1.335 0.067  C4  A1I0K 24 
A1I0K C   C17 C 0 1 N N N N N N -20.300 15.609 13.656 7.036  0.373  0.633  C   A1I0K 25 
A1I0K H3  H1  H 0 1 N N N N N N -22.240 14.774 13.630 5.983  1.662  -0.734 H3  A1I0K 26 
A1I0K H4  H2  H 0 1 N N N N N N -22.577 14.576 16.070 5.965  0.062  -2.628 H4  A1I0K 27 
A1I0K H5  H3  H 0 1 N N N N N N -20.952 15.298 16.328 7.621  0.324  -2.029 H5  A1I0K 28 
A1I0K H6  H4  H 0 1 N N N N N N -22.242 16.253 15.520 6.744  -1.164 -1.599 H6  A1I0K 29 
A1I0K H10 H5  H 0 1 N N N N N N -23.006 12.609 14.600 3.708  1.882  -0.419 H10 A1I0K 30 
A1I0K H12 H6  H 0 1 N N N N N N -22.782 6.152  13.610 -3.318 -2.880 -0.935 H12 A1I0K 31 
A1I0K H13 H7  H 0 1 N N N N N N -23.826 3.943  13.871 -5.542 -1.886 -1.251 H13 A1I0K 32 
A1I0K H14 H8  H 0 1 N N N N N N -20.495 2.640  16.204 -4.307 1.562  0.989  H14 A1I0K 33 
A1I0K H15 H9  H 0 1 N N N N N N -19.459 4.853  15.966 -2.087 0.558  1.299  H15 A1I0K 34 
A1I0K H16 H10 H 0 1 N N N N N N -24.094 0.614  14.523 -7.567 2.067  0.034  H16 A1I0K 35 
A1I0K H11 H11 H 0 1 N N N N N N -19.409 6.858  14.585 -1.219 -2.751 0.494  H11 A1I0K 36 
A1I0K H9  H12 H 0 1 N N N N N N -19.040 8.895  14.380 0.973  -2.443 1.166  H9  A1I0K 37 
A1I0K H8  H13 H 0 1 N N N N N N -18.294 11.157 14.166 3.284  -2.928 0.591  H8  A1I0K 38 
A1I0K H7  H14 H 0 1 N N N N N N -18.875 13.545 14.091 5.483  -1.970 0.048  H7  A1I0K 39 
A1I0K H1  H15 H 0 1 N N N N N N -19.999 15.193 12.683 7.136  -0.696 0.823  H1  A1I0K 40 
A1I0K H2  H16 H 0 1 N N N N N N -20.713 16.618 13.511 8.013  0.792  0.394  H2  A1I0K 41 
A1I0K H   H17 H 0 1 N N N N N N -19.424 15.663 14.319 6.636  0.864  1.520  H   A1I0K 42 
# 
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 
A1I0K C   C1  SING N N 1  
A1I0K C2  C1  SING N N 2  
A1I0K C1  C3  SING N N 3  
A1I0K C3  C4  DOUB Y N 4  
A1I0K C4  C5  SING Y N 5  
A1I0K C5  C6  DOUB Y N 6  
A1I0K C6  N   SING N N 7  
A1I0K N   C7  SING N N 8  
A1I0K N1  C7  DOUB N N 9  
A1I0K S   N1  SING N N 10 
A1I0K O   S   DOUB N N 11 
A1I0K O1  S   DOUB N N 12 
A1I0K C8  S   SING N N 13 
A1I0K C6  C8  SING Y N 14 
A1I0K C9  C8  DOUB Y N 15 
A1I0K C3  C9  SING Y N 16 
A1I0K C7  N2  SING N N 17 
A1I0K N2  C10 SING N N 18 
A1I0K C10 C11 DOUB Y N 19 
A1I0K C11 C12 SING Y N 20 
A1I0K C12 C13 DOUB Y N 21 
A1I0K C14 C13 SING Y N 22 
A1I0K C15 C14 DOUB Y N 23 
A1I0K C10 C15 SING Y N 24 
A1I0K C13 C16 SING N N 25 
A1I0K C16 O2  DOUB N N 26 
A1I0K O3  C16 SING N N 27 
A1I0K C1  H3  SING N N 28 
A1I0K C2  H4  SING N N 29 
A1I0K C2  H5  SING N N 30 
A1I0K C2  H6  SING N N 31 
A1I0K C9  H10 SING N N 32 
A1I0K C11 H12 SING N N 33 
A1I0K C12 H13 SING N N 34 
A1I0K C14 H14 SING N N 35 
A1I0K C15 H15 SING N N 36 
A1I0K O3  H16 SING N N 37 
A1I0K N2  H11 SING N N 38 
A1I0K N   H9  SING N N 39 
A1I0K C5  H8  SING N N 40 
A1I0K C4  H7  SING N N 41 
A1I0K C   H1  SING N N 42 
A1I0K C   H2  SING N N 43 
A1I0K C   H   SING N N 44 
# 
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 
A1I0K InChI            InChI                1.06  "InChI=1S/C17H17N3O4S/c1-10(2)12-5-8-14-15(9-12)25(23,24)20-17(19-14)18-13-6-3-11(4-7-13)16(21)22/h3-10H,1-2H3,(H,21,22)(H2,18,19,20)" 
A1I0K InChIKey         InChI                1.06  XHDRFBQZXYWJHC-UHFFFAOYSA-N                                                                                                            
A1I0K SMILES_CANONICAL CACTVS               3.385 "CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3ccc(cc3)C(O)=O"                                                                                    
A1I0K SMILES           CACTVS               3.385 "CC(C)c1ccc2NC(=N[S](=O)(=O)c2c1)Nc3ccc(cc3)C(O)=O"                                                                                    
A1I0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3ccc(cc3)C(=O)O"                                                                                    
A1I0K SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)c1ccc2c(c1)S(=O)(=O)N=C(N2)Nc3ccc(cc3)C(=O)O"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1I0K 
_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]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 
A1I0K "Create component" 2025-01-30 PDBE 
A1I0K "Initial release"  2025-11-12 RCSB 
# 
