data_A1IDL
# 
_chem_comp.id                                    A1IDL 
_chem_comp.name                                  "5,7,8-tris(fluoranyl)-1,1-bis(oxidanylidene)-4-(phenylmethyl)-2,3-dihydro-1$l^{6},4-benzothiazine-6-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 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                     2024-06-06 
_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                        406.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDL 
_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        9FJQ 
_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 
A1IDL C2  C1  C 0 1 Y N N N N N 15.475 3.915  15.740 1.567  -0.773 0.233  C2  A1IDL 1  
A1IDL C3  C2  C 0 1 Y N N N N N 15.048 5.210  16.023 1.086  -1.869 -0.465 C3  A1IDL 2  
A1IDL C4  C3  C 0 1 Y N N N N N 15.199 6.240  15.133 -0.280 -2.083 -0.539 C4  A1IDL 3  
A1IDL C5  C4  C 0 1 Y N N N N N 15.747 6.039  13.847 -1.163 -1.210 0.078  C5  A1IDL 4  
A1IDL C6  C5  C 0 1 Y N N N N N 16.221 4.745  13.518 -0.693 -0.125 0.794  C6  A1IDL 5  
A1IDL O9  O1  O 0 1 N N N N N N 13.668 2.686  16.890 3.932  -1.739 0.109  O9  A1IDL 6  
A1IDL C16 C6  C 0 1 N N N N N N 16.326 6.641  11.244 -3.627 -0.360 1.119  C16 A1IDL 7  
A1IDL C17 C7  C 0 1 N N N N N N 17.198 5.460  11.355 -2.850 0.962  0.997  C17 A1IDL 8  
A1IDL C19 C8  C 0 1 Y N N N N N 17.225 2.234  11.378 -0.570 2.693  0.335  C19 A1IDL 9  
A1IDL C21 C9  C 0 1 Y N N N N N 19.204 0.332  11.104 -0.125 3.860  -2.132 C21 A1IDL 10 
A1IDL C24 C10 C 0 1 Y N N N N N 16.867 0.865  11.454 -1.519 3.536  -0.212 C24 A1IDL 11 
A1IDL O26 O2  O 0 1 N N N N N N 14.327 7.750  12.453 -3.200 -1.092 -1.420 O26 A1IDL 12 
A1IDL S15 S1  S 0 1 N N N N N N 15.704 7.358  12.712 -2.898 -1.504 -0.095 S15 A1IDL 13 
A1IDL O25 O3  O 0 1 N N N N N N 16.595 8.339  13.236 -3.073 -2.853 0.316  O25 A1IDL 14 
A1IDL F13 F1  F 0 1 N N N N N N 14.775 7.474  15.434 -0.756 -3.149 -1.219 F13 A1IDL 15 
A1IDL F12 F2  F 0 1 N N N N N N 14.469 5.478  17.217 1.942  -2.721 -1.068 F12 A1IDL 16 
A1IDL S7  S2  S 0 1 N N N N N N 15.102 2.648  16.887 3.303  -0.483 0.324  S7  A1IDL 17 
A1IDL N10 N1  N 0 1 N N N N N N 15.635 1.269  16.345 3.708  0.471  -0.968 N10 A1IDL 18 
A1IDL O8  O4  O 0 1 N N N N N N 15.776 3.015  18.107 3.517  0.305  1.487  O8  A1IDL 19 
A1IDL N14 N2  N 0 1 N N N N N N 16.680 4.476  12.244 -1.496 0.768  1.495  N14 A1IDL 20 
A1IDL C1  C11 C 0 1 Y N N N N N 16.059 3.755  14.473 0.691  0.093  0.850  C1  A1IDL 21 
A1IDL F11 F3  F 0 1 N N N N N N 16.531 2.542  14.144 1.172  1.158  1.528  F11 A1IDL 22 
A1IDL C18 C12 C 0 1 N N N N N N 16.218 3.309  11.491 -0.813 2.056  1.679  C18 A1IDL 23 
A1IDL C20 C13 C 0 1 Y N N N N N 17.870 -0.077 11.293 -1.296 4.120  -1.446 C20 A1IDL 24 
A1IDL C22 C14 C 0 1 Y N N N N N 19.537 1.682  11.042 0.819  3.008  -1.590 C22 A1IDL 25 
A1IDL C23 C15 C 0 1 Y N N N N N 18.548 2.646  11.183 0.599  2.428  -0.354 C23 A1IDL 26 
A1IDL H1  H1  H 0 1 N N N N N N 16.899 7.420  10.719 -3.519 -0.765 2.126  H1  A1IDL 27 
A1IDL H2  H2  H 0 1 N N N N N N 15.459 6.349  10.633 -4.680 -0.196 0.892  H2  A1IDL 28 
A1IDL H3  H3  H 0 1 N N N N N N 17.309 5.010  10.358 -2.813 1.268  -0.049 H3  A1IDL 29 
A1IDL H4  H4  H 0 1 N N N N N N 18.183 5.783  11.723 -3.348 1.733  1.585  H4  A1IDL 30 
A1IDL H5  H5  H 0 1 N N N N N N 19.980 -0.413 11.006 0.049  4.316  -3.095 H5  A1IDL 31 
A1IDL H6  H6  H 0 1 N N N N N N 15.845 0.565  11.632 -2.434 3.739  0.324  H6  A1IDL 32 
A1IDL H7  H7  H 0 1 N N N N N N 15.421 0.547  17.002 3.025  0.755  -1.595 H7  A1IDL 33 
A1IDL H8  H8  H 0 1 N N N N N N 15.198 1.064  15.470 4.630  0.745  -1.097 H8  A1IDL 34 
A1IDL H9  H9  H 0 1 N N N N N N 15.945 3.637  10.477 0.140  1.894  2.182  H9  A1IDL 35 
A1IDL H10 H10 H 0 1 N N N N N N 15.330 2.900  11.995 -1.436 2.714  2.285  H10 A1IDL 36 
A1IDL H11 H11 H 0 1 N N N N N N 17.628 -1.129 11.313 -2.037 4.779  -1.873 H11 A1IDL 37 
A1IDL H12 H12 H 0 1 N N N N N N 20.563 1.979  10.884 1.735  2.805  -2.126 H12 A1IDL 38 
A1IDL H13 H13 H 0 1 N N N N N N 18.796 3.696  11.143 1.336  1.763  0.069  H13 A1IDL 39 
# 
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 
A1IDL C22 C21 DOUB Y N 1  
A1IDL C22 C23 SING Y N 2  
A1IDL C21 C20 SING Y N 3  
A1IDL C23 C19 DOUB Y N 4  
A1IDL C16 C17 SING N N 5  
A1IDL C16 S15 SING N N 6  
A1IDL C20 C24 DOUB Y N 7  
A1IDL C17 N14 SING N N 8  
A1IDL C19 C24 SING Y N 9  
A1IDL C19 C18 SING N N 10 
A1IDL C18 N14 SING N N 11 
A1IDL N14 C6  SING N N 12 
A1IDL O26 S15 DOUB N N 13 
A1IDL S15 O25 DOUB N N 14 
A1IDL S15 C5  SING N N 15 
A1IDL C6  C5  DOUB Y N 16 
A1IDL C6  C1  SING Y N 17 
A1IDL C5  C4  SING Y N 18 
A1IDL F11 C1  SING N N 19 
A1IDL C1  C2  DOUB Y N 20 
A1IDL C4  F13 SING N N 21 
A1IDL C4  C3  DOUB Y N 22 
A1IDL C2  C3  SING Y N 23 
A1IDL C2  S7  SING N N 24 
A1IDL C3  F12 SING N N 25 
A1IDL N10 S7  SING N N 26 
A1IDL S7  O9  DOUB N N 27 
A1IDL S7  O8  DOUB N N 28 
A1IDL C16 H1  SING N N 29 
A1IDL C16 H2  SING N N 30 
A1IDL C17 H3  SING N N 31 
A1IDL C17 H4  SING N N 32 
A1IDL C21 H5  SING N N 33 
A1IDL C24 H6  SING N N 34 
A1IDL N10 H7  SING N N 35 
A1IDL N10 H8  SING N N 36 
A1IDL C18 H9  SING N N 37 
A1IDL C18 H10 SING N N 38 
A1IDL C20 H11 SING N N 39 
A1IDL C22 H12 SING N N 40 
A1IDL C23 H13 SING N N 41 
# 
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 
A1IDL InChI            InChI                1.06  "InChI=1S/C15H13F3N2O4S2/c16-10-11(17)15-13(12(18)14(10)26(19,23)24)20(6-7-25(15,21)22)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,19,23,24)" 
A1IDL InChIKey         InChI                1.06  JRBPZWOABQWAHK-UHFFFAOYSA-N                                                                                                       
A1IDL SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)Cc3ccccc3)c1F"                                                                          
A1IDL SMILES           CACTVS               3.385 "N[S](=O)(=O)c1c(F)c(F)c2c(N(CC[S]2(=O)=O)Cc3ccccc3)c1F"                                                                          
A1IDL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCS(=O)(=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F"                                                                            
A1IDL SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCS(=O)(=O)c3c2c(c(c(c3F)F)S(=O)(=O)N)F"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IDL 
_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-(phenylmethyl)-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 
A1IDL "Create component" 2024-06-06 PDBE 
A1IDL "Initial release"  2025-05-14 RCSB 
# 
