data_A1EJ8
# 
_chem_comp.id                                    A1EJ8 
_chem_comp.name                                  "4-fluoranyl-1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 F N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-19 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        345.391 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJ8 
_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        9LOH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EJ8 C1  C1  C 0 1 Y N N N N N 26.524 -23.139 17.194 -1.850 -2.192 0.481  C1  A1EJ8 1  
A1EJ8 C2  C2  C 0 1 Y N N N N N 26.021 -24.105 18.047 -1.942 -0.824 0.171  C2  A1EJ8 2  
A1EJ8 C4  C3  C 0 1 Y N N N N N 24.883 -27.032 15.901 1.382  0.909  0.406  C4  A1EJ8 3  
A1EJ8 C5  C4  C 0 1 Y N N N N N 24.395 -27.077 14.579 2.721  0.613  0.148  C5  A1EJ8 4  
A1EJ8 C6  C5  C 0 1 N N N N N N 23.390 -24.843 14.108 4.126  -1.194 0.787  C6  A1EJ8 5  
A1EJ8 C7  C6  C 0 1 N N N N N N 23.374 -24.086 12.800 5.069  -2.118 -0.005 C7  A1EJ8 6  
A1EJ8 C9  C7  C 0 1 N N N N N N 25.086 -25.711 12.627 3.733  -0.768 -1.506 C9  A1EJ8 7  
A1EJ8 C10 C8  C 0 1 Y N N N N N 24.023 -28.302 14.035 3.671  1.621  0.198  C10 A1EJ8 8  
A1EJ8 C11 C9  C 0 1 Y N N N N N 24.119 -29.454 14.782 3.292  2.915  0.502  C11 A1EJ8 9  
A1EJ8 C12 C10 C 0 1 Y N N N N N 24.593 -29.408 16.077 1.965  3.208  0.758  C12 A1EJ8 10 
A1EJ8 C13 C11 C 0 1 Y N N N N N 24.980 -28.212 16.636 1.009  2.210  0.705  C13 A1EJ8 11 
A1EJ8 C14 C12 C 0 1 Y N N N N N 26.045 -23.905 19.414 -3.213 -0.313 -0.124 C14 A1EJ8 12 
A1EJ8 C15 C13 C 0 1 Y N N N N N 26.572 -22.759 19.969 -4.330 -1.097 -0.117 C15 A1EJ8 13 
A1EJ8 C16 C14 C 0 1 Y N N N N N 27.073 -21.809 19.105 -4.222 -2.446 0.191  C16 A1EJ8 14 
A1EJ8 C17 C15 C 0 1 Y N N N N N 27.055 -21.992 17.733 -2.982 -2.981 0.487  C17 A1EJ8 15 
A1EJ8 C3  C16 C 0 1 N N N N N N 25.395 -25.417 17.761 -0.901 0.210  0.098  C3  A1EJ8 16 
A1EJ8 C8  C17 C 0 1 N N N N N N 24.744 -24.289 12.243 4.537  -2.091 -1.456 C8  A1EJ8 17 
A1EJ8 F1  F1  F 0 1 N N N N N N 26.512 -23.295 15.862 -0.648 -2.738 0.768  F1  A1EJ8 18 
A1EJ8 N1  N1  N 0 1 N N N N N N 25.280 -25.801 16.488 0.416  -0.105 0.357  N1  A1EJ8 19 
A1EJ8 N2  N2  N 0 1 N N N N N N 24.308 -25.936 13.835 3.103  -0.698 -0.159 N2  A1EJ8 20 
A1EJ8 N3  N3  N 0 1 N N N N N N 24.978 -26.115 18.780 -1.238 1.421  -0.213 N3  A1EJ8 21 
A1EJ8 O1  O1  O 0 1 N N N N N N 24.125 -25.002 20.869 -3.486 2.153  0.600  O1  A1EJ8 22 
A1EJ8 O2  O2  O 0 1 N N N N N N 26.308 -26.052 20.921 -3.133 1.626  -1.831 O2  A1EJ8 23 
A1EJ8 S1  S1  S 0 1 N N N N N N 25.331 -25.326 20.172 -2.893 1.399  -0.449 S1  A1EJ8 24 
A1EJ8 H1  H1  H 0 1 N N N N N N 23.760 -24.210 14.928 3.647  -1.753 1.591  H1  A1EJ8 25 
A1EJ8 H2  H2  H 0 1 N N N N N N 22.388 -25.220 14.360 4.687  -0.356 1.200  H2  A1EJ8 26 
A1EJ8 H3  H3  H 0 1 N N N N N N 23.176 -23.017 12.970 6.090  -1.738 0.031  H3  A1EJ8 27 
A1EJ8 H4  H4  H 0 1 N N N N N N 22.612 -24.496 12.121 5.030  -3.132 0.395  H4  A1EJ8 28 
A1EJ8 H5  H5  H 0 1 N N N N N N 24.791 -26.414 11.834 4.403  0.078  -1.661 H5  A1EJ8 29 
A1EJ8 H6  H6  H 0 1 N N N N N N 26.162 -25.815 12.828 2.972  -0.803 -2.285 H6  A1EJ8 30 
A1EJ8 H7  H7  H 0 1 N N N N N N 23.657 -28.349 13.020 4.709  1.395  -0.001 H7  A1EJ8 31 
A1EJ8 H8  H8  H 0 1 N N N N N N 23.822 -30.399 14.352 4.033  3.699  0.540  H8  A1EJ8 32 
A1EJ8 H9  H9  H 0 1 N N N N N N 24.661 -30.317 16.656 1.674  4.221  0.996  H9  A1EJ8 33 
A1EJ8 H10 H10 H 0 1 N N N N N N 25.360 -28.188 17.647 -0.027 2.444  0.902  H10 A1EJ8 34 
A1EJ8 H11 H11 H 0 1 N N N N N N 26.592 -22.611 21.039 -5.294 -0.669 -0.349 H11 A1EJ8 35 
A1EJ8 H12 H12 H 0 1 N N N N N N 27.490 -20.898 19.509 -5.101 -3.074 0.199  H12 A1EJ8 36 
A1EJ8 H13 H13 H 0 1 N N N N N N 27.460 -21.230 17.084 -2.898 -4.031 0.726  H13 A1EJ8 37 
A1EJ8 H14 H14 H 0 1 N N N N N N 25.457 -23.581 12.690 5.360  -2.070 -2.170 H14 A1EJ8 38 
A1EJ8 H15 H15 H 0 1 N N N N N N 24.744 -24.168 11.150 3.885  -2.945 -1.642 H15 A1EJ8 39 
A1EJ8 H16 H16 H 0 1 N N N N N N 25.517 -25.091 15.825 0.674  -1.028 0.506  H16 A1EJ8 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 
A1EJ8 C8  C9  SING N N 1  
A1EJ8 C8  C7  SING N N 2  
A1EJ8 C9  N2  SING N N 3  
A1EJ8 C7  C6  SING N N 4  
A1EJ8 N2  C6  SING N N 5  
A1EJ8 N2  C5  SING N N 6  
A1EJ8 C10 C5  DOUB Y N 7  
A1EJ8 C10 C11 SING Y N 8  
A1EJ8 C5  C4  SING Y N 9  
A1EJ8 C11 C12 DOUB Y N 10 
A1EJ8 F1  C1  SING N N 11 
A1EJ8 C4  N1  SING N N 12 
A1EJ8 C4  C13 DOUB Y N 13 
A1EJ8 C12 C13 SING Y N 14 
A1EJ8 N1  C3  SING N N 15 
A1EJ8 C1  C17 DOUB Y N 16 
A1EJ8 C1  C2  SING Y N 17 
A1EJ8 C17 C16 SING Y N 18 
A1EJ8 C3  C2  SING N N 19 
A1EJ8 C3  N3  DOUB N N 20 
A1EJ8 C2  C14 DOUB Y N 21 
A1EJ8 N3  S1  SING N N 22 
A1EJ8 C16 C15 DOUB Y N 23 
A1EJ8 C14 C15 SING Y N 24 
A1EJ8 C14 S1  SING N N 25 
A1EJ8 S1  O1  DOUB N N 26 
A1EJ8 S1  O2  DOUB N N 27 
A1EJ8 C6  H1  SING N N 28 
A1EJ8 C6  H2  SING N N 29 
A1EJ8 C7  H3  SING N N 30 
A1EJ8 C7  H4  SING N N 31 
A1EJ8 C9  H5  SING N N 32 
A1EJ8 C9  H6  SING N N 33 
A1EJ8 C10 H7  SING N N 34 
A1EJ8 C11 H8  SING N N 35 
A1EJ8 C12 H9  SING N N 36 
A1EJ8 C13 H10 SING N N 37 
A1EJ8 C15 H11 SING N N 38 
A1EJ8 C16 H12 SING N N 39 
A1EJ8 C17 H13 SING N N 40 
A1EJ8 C8  H14 SING N N 41 
A1EJ8 C8  H15 SING N N 42 
A1EJ8 N1  H16 SING N N 43 
# 
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 
A1EJ8 InChI            InChI                1.06  "InChI=1S/C17H16FN3O2S/c18-12-6-5-9-15-16(12)17(20-24(15,22)23)19-13-7-1-2-8-14(13)21-10-3-4-11-21/h1-2,5-9H,3-4,10-11H2,(H,19,20)" 
A1EJ8 InChIKey         InChI                1.06  KDNTZQZATKIDDU-UHFFFAOYSA-N                                                                                                         
A1EJ8 SMILES_CANONICAL CACTVS               3.385 "Fc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc3N4CCCC4"                                                                                         
A1EJ8 SMILES           CACTVS               3.385 "Fc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc3N4CCCC4"                                                                                         
A1EJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NC2=NS(=O)(=O)c3c2c(ccc3)F)N4CCCC4"                                                                                     
A1EJ8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NC2=NS(=O)(=O)c3c2c(ccc3)F)N4CCCC4"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EJ8 
_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-fluoranyl-1,1-bis(oxidanylidene)-~{N}-(2-pyrrolidin-1-ylphenyl)-1,2-benzothiazol-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EJ8 "Create component"              2025-01-19 PDBC 
A1EJ8 "Modify model coordinates code" 2025-01-31 PDBC 
A1EJ8 "Initial release"               2025-10-15 RCSB 
# 
