data_A1EJ9
# 
_chem_comp.id                                    A1EJ9 
_chem_comp.name                                  "4-chloranyl-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 Cl 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                        361.846 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJ9 
_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        9LJY 
_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 
A1EJ9 C1  C1  C  0 1 Y N N N N N -13.372 -21.451 19.649 1.807  -2.091 0.297  C1  A1EJ9 1  
A1EJ9 C2  C2  C  0 1 Y N N N N N -12.727 -22.398 18.875 1.933  -0.709 0.079  C2  A1EJ9 2  
A1EJ9 C4  C3  C  0 1 Y N N N N N -11.527 -25.088 21.260 -1.367 1.070  0.321  C4  A1EJ9 3  
A1EJ9 C5  C4  C  0 1 Y N N N N N -11.219 -25.095 22.643 -2.718 0.794  0.116  C5  A1EJ9 4  
A1EJ9 C6  C5  C  0 1 N N N N N N -11.931 -23.708 24.576 -4.159 -0.978 0.777  C6  A1EJ9 5  
A1EJ9 C7  C6  C  0 1 N N N N N N -11.412 -22.388 25.104 -4.883 -2.128 0.044  C7  A1EJ9 6  
A1EJ9 C9  C7  C  0 1 N N N N N N -10.271 -22.823 23.070 -3.815 -0.558 -1.504 C9  A1EJ9 7  
A1EJ9 C11 C8  C  0 1 Y N N N N N -11.042 -27.490 22.566 -3.243 3.101  0.510  C11 A1EJ9 8  
A1EJ9 C12 C9  C  0 1 Y N N N N N -11.335 -27.478 21.217 -1.903 3.375  0.713  C12 A1EJ9 9  
A1EJ9 C13 C10 C  0 1 Y N N N N N -11.581 -26.294 20.564 -0.965 2.364  0.620  C13 A1EJ9 10 
A1EJ9 C14 C11 C  0 1 Y N N N N N -12.680 -22.246 17.501 3.222  -0.204 -0.138 C14 A1EJ9 11 
A1EJ9 C15 C12 C  0 1 Y N N N N N -13.279 -21.179 16.867 4.325  -1.008 -0.143 C15 A1EJ9 12 
A1EJ9 C16 C13 C  0 1 Y N N N N N -13.923 -20.249 17.653 4.182  -2.372 0.073  C16 A1EJ9 13 
A1EJ9 C17 C14 C  0 1 Y N N N N N -13.979 -20.380 19.028 2.924  -2.898 0.298  C17 A1EJ9 14 
A1EJ9 C10 C15 C  0 1 Y N N N N N -10.985 -26.313 23.277 -3.652 1.815  0.212  C10 A1EJ9 15 
A1EJ9 C3  C16 C  0 1 N N N N N N -11.990 -23.629 19.252 0.912  0.348  0.038  C3  A1EJ9 16 
A1EJ9 C8  C17 C  0 1 N N N N N N -10.099 -22.174 24.423 -4.656 -1.852 -1.457 C8  A1EJ9 17 
A1EJ9 N1  N1  N  0 1 N N N N N N -11.783 -23.880 20.548 -0.418 0.043  0.231  N1  A1EJ9 18 
A1EJ9 N2  N2  N  0 1 N N N N N N -11.162 -23.933 23.362 -3.131 -0.508 -0.186 N2  A1EJ9 19 
A1EJ9 N3  N3  N  0 1 N N N N N N -11.541 -24.374 18.278 1.280  1.570  -0.183 N3  A1EJ9 20 
A1EJ9 O1  O1  O  0 1 N N N N N N -12.650 -24.407 16.006 3.510  2.205  0.753  O1  A1EJ9 21 
A1EJ9 O2  O2  O  0 1 N N N N N N -10.553 -23.220 16.260 3.236  1.842  -1.717 O2  A1EJ9 22 
A1EJ9 S1  S1  S  0 1 N N N N N N -11.798 -23.619 16.841 2.942  1.531  -0.362 S1  A1EJ9 23 
A1EJ9 CL1 CL1 CL 0 0 N N N N N N -13.452 -21.594 21.363 0.239  -2.783 0.574  CL1 A1EJ9 24 
A1EJ9 H1  H1  H  0 1 N N N N N N -13.006 -23.643 24.351 -4.859 -0.175 1.008  H1  A1EJ9 25 
A1EJ9 H2  H2  H  0 1 N N N N N N -11.757 -24.515 25.303 -3.689 -1.346 1.689  H2  A1EJ9 26 
A1EJ9 H3  H3  H  0 1 N N N N N N -11.276 -22.437 26.194 -4.447 -3.088 0.322  H3  A1EJ9 27 
A1EJ9 H4  H4  H  0 1 N N N N N N -12.110 -21.574 24.858 -5.947 -2.115 0.276  H4  A1EJ9 28 
A1EJ9 H5  H5  H  0 1 N N N N N N -9.308  -23.180 22.675 -3.083 -0.610 -2.310 H5  A1EJ9 29 
A1EJ9 H6  H6  H  0 1 N N N N N N -10.727 -22.127 22.351 -4.461 0.311  -1.630 H6  A1EJ9 30 
A1EJ9 H7  H7  H  0 1 N N N N N N -10.856 -28.429 23.067 -3.972 3.894  0.584  H7  A1EJ9 31 
A1EJ9 H8  H8  H  0 1 N N N N N N -11.371 -28.408 20.669 -1.588 4.381  0.945  H8  A1EJ9 32 
A1EJ9 H9  H9  H  0 1 N N N N N N -11.816 -26.298 19.510 0.081  2.581  0.780  H9  A1EJ9 33 
A1EJ9 H10 H10 H  0 1 N N N N N N -13.245 -21.076 15.792 5.304  -0.585 -0.315 H10 A1EJ9 34 
A1EJ9 H11 H11 H  0 1 N N N N N N -14.395 -19.398 17.184 5.049  -3.016 0.071  H11 A1EJ9 35 
A1EJ9 H12 H12 H  0 1 N N N N N N -14.500 -19.641 19.618 2.813  -3.960 0.467  H12 A1EJ9 36 
A1EJ9 H13 H13 H  0 1 N N N N N N -10.758 -26.334 24.333 -4.700 1.605  0.053  H13 A1EJ9 37 
A1EJ9 H14 H14 H  0 1 N N N N N N -9.285  -22.655 24.985 -4.109 -2.676 -1.915 H14 A1EJ9 38 
A1EJ9 H15 H15 H  0 1 N N N N N N -9.886  -21.100 24.316 -5.610 -1.702 -1.962 H15 A1EJ9 39 
A1EJ9 H16 H16 H  0 1 N N N N N N -11.813 -23.066 21.128 -0.698 -0.883 0.306  H16 A1EJ9 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 
A1EJ9 O1  S1  DOUB N N 1  
A1EJ9 O2  S1  DOUB N N 2  
A1EJ9 S1  C14 SING N N 3  
A1EJ9 S1  N3  SING N N 4  
A1EJ9 C15 C14 DOUB Y N 5  
A1EJ9 C15 C16 SING Y N 6  
A1EJ9 C14 C2  SING Y N 7  
A1EJ9 C16 C17 DOUB Y N 8  
A1EJ9 N3  C3  DOUB N N 9  
A1EJ9 C2  C3  SING N N 10 
A1EJ9 C2  C1  DOUB Y N 11 
A1EJ9 C17 C1  SING Y N 12 
A1EJ9 C3  N1  SING N N 13 
A1EJ9 C1  CL1 SING N N 14 
A1EJ9 N1  C4  SING N N 15 
A1EJ9 C13 C12 DOUB Y N 16 
A1EJ9 C13 C4  SING Y N 17 
A1EJ9 C12 C11 SING Y N 18 
A1EJ9 C4  C5  DOUB Y N 19 
A1EJ9 C11 C10 DOUB Y N 20 
A1EJ9 C5  C10 SING Y N 21 
A1EJ9 C5  N2  SING N N 22 
A1EJ9 C9  N2  SING N N 23 
A1EJ9 C9  C8  SING N N 24 
A1EJ9 N2  C6  SING N N 25 
A1EJ9 C8  C7  SING N N 26 
A1EJ9 C6  C7  SING N N 27 
A1EJ9 C6  H1  SING N N 28 
A1EJ9 C6  H2  SING N N 29 
A1EJ9 C7  H3  SING N N 30 
A1EJ9 C7  H4  SING N N 31 
A1EJ9 C9  H5  SING N N 32 
A1EJ9 C9  H6  SING N N 33 
A1EJ9 C11 H7  SING N N 34 
A1EJ9 C12 H8  SING N N 35 
A1EJ9 C13 H9  SING N N 36 
A1EJ9 C15 H10 SING N N 37 
A1EJ9 C16 H11 SING N N 38 
A1EJ9 C17 H12 SING N N 39 
A1EJ9 C10 H13 SING N N 40 
A1EJ9 C8  H14 SING N N 41 
A1EJ9 C8  H15 SING N N 42 
A1EJ9 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 
A1EJ9 InChI            InChI                1.06  "InChI=1S/C17H16ClN3O2S/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)" 
A1EJ9 InChIKey         InChI                1.06  BESJIYKWTAEMND-UHFFFAOYSA-N                                                                                                          
A1EJ9 SMILES_CANONICAL CACTVS               3.385 "Clc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc3N4CCCC4"                                                                                         
A1EJ9 SMILES           CACTVS               3.385 "Clc1cccc2c1C(=N[S]2(=O)=O)Nc3ccccc3N4CCCC4"                                                                                         
A1EJ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NC2=NS(=O)(=O)c3c2c(ccc3)Cl)N4CCCC4"                                                                                     
A1EJ9 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NC2=NS(=O)(=O)c3c2c(ccc3)Cl)N4CCCC4"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EJ9 
_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-chloranyl-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 
A1EJ9 "Create component" 2025-01-19 PDBC 
A1EJ9 "Initial release"  2025-10-15 RCSB 
# 
