data_A1ID0
# 
_chem_comp.id                                    A1ID0 
_chem_comp.name                                  "5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(3-propylhexyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 F3 N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-10 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        442.517 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ID0 
_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        9FN7 
_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 
A1ID0 C4  C1  C 0 1 Y N N N N N -9.180  9.596  4.676 -1.023 -0.461 -0.742 C4  A1ID0 1  
A1ID0 C5  C2  C 0 1 Y N N N N N -8.603  9.412  3.365 -2.258 -0.333 -0.134 C5  A1ID0 2  
A1ID0 C6  C3  C 0 1 Y N N N N N -8.062  8.195  3.073 -2.591 0.828  0.546  C6  A1ID0 3  
A1ID0 C24 C4  C 0 1 N N N N N N -13.033 10.741 8.184 2.990  -3.082 1.992  C24 A1ID0 4  
A1ID0 C26 C5  C 0 1 N N N N N N -12.096 13.702 7.513 3.503  -0.483 -0.798 C26 A1ID0 5  
A1ID0 C2  C6  C 0 1 Y N N N N N -8.343  7.371  5.272 -0.437 1.744  0.056  C2  A1ID0 6  
A1ID0 C1  C7  C 0 1 Y N N N N N -7.910  7.218  4.024 -1.684 1.869  0.644  C1  A1ID0 7  
A1ID0 C3  C8  C 0 1 Y N N N N N -9.033  8.546  5.546 -0.107 0.595  -0.630 C3  A1ID0 8  
A1ID0 C23 C9  C 0 1 N N N N N N -11.551 11.264 8.075 3.454  -1.780 1.337  C23 A1ID0 9  
A1ID0 C27 C10 C 0 1 N N N N N N -12.491 14.722 6.416 5.017  -0.647 -0.944 C27 A1ID0 10 
A1ID0 O19 O1  O 0 1 N N N N N N -7.291  10.888 1.616 -3.389 -2.218 1.121  O19 A1ID0 11 
A1ID0 S14 S1  S 0 1 N N N N N N -8.626  10.669 2.086 -3.436 -1.650 -0.181 S14 A1ID0 12 
A1ID0 O18 O2  O 0 1 N N N N N N -9.645  10.302 1.105 -4.623 -1.048 -0.679 O18 A1ID0 13 
A1ID0 F13 F1  F 0 1 N N N N N N -7.585  7.981  1.825 -3.810 0.945  1.116  F13 A1ID0 14 
A1ID0 F12 F2  F 0 1 N N N N N N -7.315  6.090  3.572 -2.013 2.999  1.307  F12 A1ID0 15 
A1ID0 C15 C11 C 0 1 N N N N N N -9.224  12.067 2.978 -2.723 -2.789 -1.409 C15 A1ID0 16 
A1ID0 C16 C12 C 0 1 N N N N N N -10.362 11.637 3.902 -1.213 -2.848 -1.125 C16 A1ID0 17 
A1ID0 N17 N1  N 0 1 N N N N N N -9.780  10.843 4.996 -0.610 -1.570 -1.474 N17 A1ID0 18 
A1ID0 F11 F3  F 0 1 N N N N N N -9.584  8.732  6.769 1.112  0.485  -1.202 F11 A1ID0 19 
A1ID0 S7  S2  S 0 1 N N N N N N -8.263  6.151  6.597 0.732  3.057  0.184  S7  A1ID0 20 
A1ID0 O9  O3  O 0 1 N N N N N N -7.536  6.833  7.629 2.014  2.471  0.007  O9  A1ID0 21 
A1ID0 N10 N2  N 0 1 N N N N N N -7.446  4.926  6.067 0.491  4.056  -1.114 N10 A1ID0 22 
A1ID0 O8  O4  O 0 1 N N N N N N -9.629  5.793  6.890 0.371  3.804  1.338  O8  A1ID0 23 
A1ID0 C20 C13 C 0 1 N N N N N N -9.265  11.444 6.185 0.855  -1.668 -1.500 C20 A1ID0 24 
A1ID0 C21 C14 C 0 1 N N N N N N -10.011 12.670 6.682 1.396  -1.610 -0.069 C21 A1ID0 25 
A1ID0 C22 C15 C 0 1 N N N N N N -11.511 12.387 7.055 2.922  -1.712 -0.096 C22 A1ID0 26 
A1ID0 C28 C16 C 0 1 N N N N N N -13.740 14.373 5.618 5.613  0.627  -1.548 C28 A1ID0 27 
A1ID0 C25 C17 C 0 1 N N N N N N -13.722 10.098 6.966 3.628  -3.213 3.376  C25 A1ID0 28 
A1ID0 H1  H1  H 0 1 N N N N N N -13.651 11.602 8.479 1.905  -3.072 2.092  H1  A1ID0 29 
A1ID0 H2  H2  H 0 1 N N N N N N -13.045 9.989  8.987 3.289  -3.928 1.372  H2  A1ID0 30 
A1ID0 H3  H3  H 0 1 N N N N N N -11.352 14.186 8.163 3.289  0.408  -0.208 H3  A1ID0 31 
A1ID0 H4  H4  H 0 1 N N N N N N -13.001 13.476 8.096 3.052  -0.382 -1.786 H4  A1ID0 32 
A1ID0 H5  H5  H 0 1 N N N N N N -10.891 10.445 7.752 3.075  -0.932 1.906  H5  A1ID0 33 
A1ID0 H6  H6  H 0 1 N N N N N N -11.217 11.639 9.054 4.544  -1.749 1.321  H6  A1ID0 34 
A1ID0 H7  H7  H 0 1 N N N N N N -11.650 14.805 5.711 5.459  -0.825 0.037  H7  A1ID0 35 
A1ID0 H8  H8  H 0 1 N N N N N N -12.660 15.694 6.902 5.230  -1.493 -1.597 H8  A1ID0 36 
A1ID0 H9  H9  H 0 1 N N N N N N -8.407  12.495 3.578 -3.164 -3.780 -1.299 H9  A1ID0 37 
A1ID0 H10 H10 H 0 1 N N N N N N -9.594  12.823 2.269 -2.899 -2.410 -2.416 H10 A1ID0 38 
A1ID0 H11 H11 H 0 1 N N N N N N -10.867 12.524 4.312 -1.049 -3.052 -0.067 H11 A1ID0 39 
A1ID0 H12 H12 H 0 1 N N N N N N -11.088 11.028 3.343 -0.760 -3.639 -1.723 H12 A1ID0 40 
A1ID0 H13 H13 H 0 1 N N N N N N -7.385  4.231  6.783 0.682  5.004  -1.038 H13 A1ID0 41 
A1ID0 H14 H14 H 0 1 N N N N N N -7.905  4.541  5.266 0.159  3.694  -1.950 H14 A1ID0 42 
A1ID0 H15 H15 H 0 1 N N N N N N -9.289  10.688 6.983 1.148  -2.611 -1.961 H15 A1ID0 43 
A1ID0 H16 H16 H 0 1 N N N N N N -8.223  11.739 5.990 1.265  -0.838 -2.076 H16 A1ID0 44 
A1ID0 H17 H17 H 0 1 N N N N N N -9.496  13.051 7.576 1.103  -0.667 0.392  H17 A1ID0 45 
A1ID0 H18 H18 H 0 1 N N N N N N -9.988  13.435 5.892 0.986  -2.439 0.507  H18 A1ID0 46 
A1ID0 H19 H19 H 0 1 N N N N N N -12.036 12.060 6.145 3.217  -2.612 -0.636 H19 A1ID0 47 
A1ID0 H20 H20 H 0 1 N N N N N N -13.930 15.158 4.871 5.171  0.805  -2.528 H20 A1ID0 48 
A1ID0 H21 H21 H 0 1 N N N N N N -13.592 13.410 5.108 5.400  1.472  -0.894 H21 A1ID0 49 
A1ID0 H22 H22 H 0 1 N N N N N N -14.601 14.299 6.299 6.692  0.510  -1.651 H22 A1ID0 50 
A1ID0 H23 H23 H 0 1 N N N N N N -14.745 9.799  7.238 4.714  -3.223 3.276  H23 A1ID0 51 
A1ID0 H24 H24 H 0 1 N N N N N N -13.760 10.824 6.141 3.329  -2.367 3.995  H24 A1ID0 52 
A1ID0 H25 H25 H 0 1 N N N N N N -13.153 9.211  6.649 3.298  -4.141 3.843  H25 A1ID0 53 
# 
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 
A1ID0 O18 S14 DOUB N N 1  
A1ID0 O19 S14 DOUB N N 2  
A1ID0 F13 C6  SING N N 3  
A1ID0 S14 C15 SING N N 4  
A1ID0 S14 C5  SING N N 5  
A1ID0 C15 C16 SING N N 6  
A1ID0 C6  C5  DOUB Y N 7  
A1ID0 C6  C1  SING Y N 8  
A1ID0 C5  C4  SING Y N 9  
A1ID0 F12 C1  SING N N 10 
A1ID0 C16 N17 SING N N 11 
A1ID0 C1  C2  DOUB Y N 12 
A1ID0 C4  N17 SING N N 13 
A1ID0 C4  C3  DOUB Y N 14 
A1ID0 N17 C20 SING N N 15 
A1ID0 C2  C3  SING Y N 16 
A1ID0 C2  S7  SING N N 17 
A1ID0 C3  F11 SING N N 18 
A1ID0 C28 C27 SING N N 19 
A1ID0 N10 S7  SING N N 20 
A1ID0 C20 C21 SING N N 21 
A1ID0 C27 C26 SING N N 22 
A1ID0 S7  O8  DOUB N N 23 
A1ID0 S7  O9  DOUB N N 24 
A1ID0 C21 C22 SING N N 25 
A1ID0 C25 C24 SING N N 26 
A1ID0 C22 C26 SING N N 27 
A1ID0 C22 C23 SING N N 28 
A1ID0 C23 C24 SING N N 29 
A1ID0 C24 H1  SING N N 30 
A1ID0 C24 H2  SING N N 31 
A1ID0 C26 H3  SING N N 32 
A1ID0 C26 H4  SING N N 33 
A1ID0 C23 H5  SING N N 34 
A1ID0 C23 H6  SING N N 35 
A1ID0 C27 H7  SING N N 36 
A1ID0 C27 H8  SING N N 37 
A1ID0 C15 H9  SING N N 38 
A1ID0 C15 H10 SING N N 39 
A1ID0 C16 H11 SING N N 40 
A1ID0 C16 H12 SING N N 41 
A1ID0 N10 H13 SING N N 42 
A1ID0 N10 H14 SING N N 43 
A1ID0 C20 H15 SING N N 44 
A1ID0 C20 H16 SING N N 45 
A1ID0 C21 H17 SING N N 46 
A1ID0 C21 H18 SING N N 47 
A1ID0 C22 H19 SING N N 48 
A1ID0 C28 H20 SING N N 49 
A1ID0 C28 H21 SING N N 50 
A1ID0 C28 H22 SING N N 51 
A1ID0 C25 H23 SING N N 52 
A1ID0 C25 H24 SING N N 53 
A1ID0 C25 H25 SING N N 54 
# 
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 
A1ID0 InChI            InChI                1.06  "InChI=1S/C17H25F3N2O4S2/c1-3-5-11(6-4-2)7-8-22-9-10-27(23,24)17-13(19)12(18)16(28(21,25)26)14(20)15(17)22/h11H,3-10H2,1-2H3,(H2,21,25,26)" 
A1ID0 InChIKey         InChI                1.06  BFSGZHXGPMXLFZ-UHFFFAOYSA-N                                                                                                                 
A1ID0 SMILES_CANONICAL CACTVS               3.385 "CCCC(CCC)CCN1CC[S](=O)(=O)c2c(F)c(F)c(c(F)c12)[S](N)(=O)=O"                                                                                
A1ID0 SMILES           CACTVS               3.385 "CCCC(CCC)CCN1CC[S](=O)(=O)c2c(F)c(F)c(c(F)c12)[S](N)(=O)=O"                                                                                
A1ID0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC(CCC)CCN1CCS(=O)(=O)c2c1c(c(c(c2F)F)S(=O)(=O)N)F"                                                                                      
A1ID0 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(CCC)CCN1CCS(=O)(=O)c2c1c(c(c(c2F)F)S(=O)(=O)N)F"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ID0 
_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        "5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(3-propylhexyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ID0 "Create component" 2024-06-10 PDBE 
A1ID0 "Initial release"  2025-05-14 RCSB 
# 
