data_A1I6H
# 
_chem_comp.id                                    A1I6H 
_chem_comp.name                                  "3-[[3-(trifluoromethyl)phenyl]methyl]-2~{H}-1$l^{6},2,4-benzothiadiazine 1,1-dioxide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 F3 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-18 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        340.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I6H 
_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        9QFF 
_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 
A1I6H C1  C1  C 0 1 Y N N N N N 22.552 11.701 47.378 3.607  -3.030 0.346  C1  A1I6H 1  
A1I6H C2  C2  C 0 1 Y N N N N N 23.551 10.860 46.925 4.016  -1.736 0.064  C2  A1I6H 2  
A1I6H C3  C3  C 0 1 Y N N N N N 23.342 10.111 45.773 3.088  -0.730 0.001  C3  A1I6H 3  
A1I6H C7  C4  C 0 1 N N N N N N 22.460 8.023  42.080 -0.174 2.168  -0.273 C7  A1I6H 4  
A1I6H C8  C5  C 0 1 Y N N N N N 21.854 6.694  42.466 -1.355 1.495  0.377  C8  A1I6H 5  
A1I6H C9  C6  C 0 1 Y N N N N N 20.476 6.522  42.496 -1.517 1.558  1.748  C9  A1I6H 6  
A1I6H C10 C7  C 0 1 Y N N N N N 19.923 5.317  42.887 -2.600 0.939  2.345  C10 A1I6H 7  
A1I6H C11 C8  C 0 1 Y N N N N N 20.746 4.270  43.260 -3.521 0.259  1.571  C11 A1I6H 8  
A1I6H C12 C9  C 0 1 Y N N N N N 22.129 4.418  43.241 -3.358 0.196  0.199  C12 A1I6H 9  
A1I6H C13 C10 C 0 1 Y N N N N N 22.673 5.645  42.873 -2.278 0.818  -0.398 C13 A1I6H 10 
A1I6H C14 C11 C 0 1 N N N N N N 23.026 3.254  43.548 -4.361 -0.547 -0.645 C14 A1I6H 11 
A1I6H F2  F1  F 0 1 N N N N N N 23.107 2.377  42.518 -3.718 -1.581 -1.332 F2  A1I6H 12 
A1I6H F   F2  F 0 1 N N N N N N 24.286 3.611  43.815 -5.358 -1.083 0.178  F   A1I6H 13 
A1I6H F1  F3  F 0 1 N N N N N N 22.628 2.559  44.620 -4.940 0.335  -1.565 F1  A1I6H 14 
A1I6H C6  C12 C 0 1 N N N N N N 22.812 8.739  43.343 0.979  1.202  -0.345 C6  A1I6H 15 
A1I6H N   N1  N 0 1 N N N N N N 21.836 9.442  43.908 0.809  0.018  0.125  N   A1I6H 16 
A1I6H C4  C13 C 0 1 Y N N N N N 22.117 10.147 45.084 1.726  -0.986 0.201  C4  A1I6H 17 
A1I6H C5  C14 C 0 1 Y N N N N N 21.143 11.025 45.565 1.328  -2.292 0.498  C5  A1I6H 18 
A1I6H C   C15 C 0 1 Y N N N N N 21.367 11.795 46.694 2.267  -3.300 0.560  C   A1I6H 19 
A1I6H N1  N2  N 0 1 N N N N N N 24.143 8.569  43.786 2.155  1.635  -0.910 N1  A1I6H 20 
A1I6H S   S1  S 0 1 N N N N N N 24.622 9.019  45.273 3.560  0.944  -0.325 S   A1I6H 21 
A1I6H O   O1  O 0 1 N N N N N N 24.604 7.866  46.120 4.486  0.912  -1.402 O   A1I6H 22 
A1I6H O1  O2  O 0 1 N N N N N N 25.844 9.754  45.145 3.829  1.552  0.931  O1  A1I6H 23 
A1I6H H1  H1  H 0 1 N N N N N N 22.705 12.286 48.273 4.333  -3.828 0.395  H1  A1I6H 24 
A1I6H H2  H2  H 0 1 N N N N N N 24.485 10.786 47.461 5.061  -1.521 -0.105 H2  A1I6H 25 
A1I6H H3  H3  H 0 1 N N N N N N 23.364 7.862  41.475 -0.446 2.485  -1.280 H3  A1I6H 26 
A1I6H H4  H4  H 0 1 N N N N N N 21.733 8.614  41.503 0.117  3.039  0.315  H4  A1I6H 27 
A1I6H H5  H5  H 0 1 N N N N N N 19.830 7.339  42.211 -0.798 2.089  2.354  H5  A1I6H 28 
A1I6H H6  H6  H 0 1 N N N N N N 18.850 5.193  42.901 -2.727 0.988  3.417  H6  A1I6H 29 
A1I6H H7  H7  H 0 1 N N N N N N 20.312 3.330  43.568 -4.366 -0.225 2.037  H7  A1I6H 30 
A1I6H H8  H8  H 0 1 N N N N N N 23.743 5.785  42.904 -2.154 0.773  -1.470 H8  A1I6H 31 
A1I6H H9  H9  H 0 1 N N N N N N 20.199 11.105 45.047 0.286  -2.512 0.675  H9  A1I6H 32 
A1I6H H10 H10 H 0 1 N N N N N N 20.602 12.475 47.039 1.954  -4.309 0.785  H10 A1I6H 33 
A1I6H H11 H11 H 0 1 N N N N N N 24.811 8.159  43.165 2.168  2.305  -1.611 H11 A1I6H 34 
# 
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 
A1I6H C7  C8  SING N N 1  
A1I6H C7  C6  SING N N 2  
A1I6H C8  C9  DOUB Y N 3  
A1I6H C8  C13 SING Y N 4  
A1I6H C9  C10 SING Y N 5  
A1I6H F2  C14 SING N N 6  
A1I6H C13 C12 DOUB Y N 7  
A1I6H C10 C11 DOUB Y N 8  
A1I6H C12 C11 SING Y N 9  
A1I6H C12 C14 SING N N 10 
A1I6H C6  N1  SING N N 11 
A1I6H C6  N   DOUB N N 12 
A1I6H C14 F   SING N N 13 
A1I6H C14 F1  SING N N 14 
A1I6H N1  S   SING N N 15 
A1I6H N   C4  SING N N 16 
A1I6H C4  C5  DOUB Y N 17 
A1I6H C4  C3  SING Y N 18 
A1I6H O1  S   DOUB N N 19 
A1I6H S   C3  SING N N 20 
A1I6H S   O   DOUB N N 21 
A1I6H C5  C   SING Y N 22 
A1I6H C3  C2  DOUB Y N 23 
A1I6H C   C1  DOUB Y N 24 
A1I6H C2  C1  SING Y N 25 
A1I6H C1  H1  SING N N 26 
A1I6H C2  H2  SING N N 27 
A1I6H C7  H3  SING N N 28 
A1I6H C7  H4  SING N N 29 
A1I6H C9  H5  SING N N 30 
A1I6H C10 H6  SING N N 31 
A1I6H C11 H7  SING N N 32 
A1I6H C13 H8  SING N N 33 
A1I6H C5  H9  SING N N 34 
A1I6H C   H10 SING N N 35 
A1I6H N1  H11 SING N N 36 
# 
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 
A1I6H InChI            InChI                1.06  "InChI=1S/C15H11F3N2O2S/c16-15(17,18)11-5-3-4-10(8-11)9-14-19-12-6-1-2-7-13(12)23(21,22)20-14/h1-8H,9H2,(H,19,20)" 
A1I6H InChIKey         InChI                1.06  IXHISIYNGIIOEL-UHFFFAOYSA-N                                                                                        
A1I6H SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1cccc(CC2=Nc3ccccc3[S](=O)(=O)N2)c1"                                                                     
A1I6H SMILES           CACTVS               3.385 "FC(F)(F)c1cccc(CC2=Nc3ccccc3[S](=O)(=O)N2)c1"                                                                     
A1I6H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N=C(NS2(=O)=O)Cc3cccc(c3)C(F)(F)F"                                                                     
A1I6H SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N=C(NS2(=O)=O)Cc3cccc(c3)C(F)(F)F"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1I6H 
_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        "3-[[3-(trifluoromethyl)phenyl]methyl]-2~{H}-1$l^{6},2,4-benzothiadiazine 1,1-dioxide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I6H "Create component" 2025-03-18 PDBE 
A1I6H "Initial release"  2025-09-17 RCSB 
# 
