data_A1EKA
# 
_chem_comp.id                                    A1EKA 
_chem_comp.name                                  "6-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                     A1EKA 
_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        9LOI 
_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 
A1EKA O2  O1  O  0 1 N N N N N N 24.321 -27.946 20.945 2.440  -2.898 0.609  O2  A1EKA 1  
A1EKA C3  C1  C  0 1 Y N N N N N 26.273 -26.670 19.692 2.679  -0.433 -0.130 C3  A1EKA 2  
A1EKA C4  C2  C  0 1 Y N N N N N 27.245 -24.565 18.206 2.987  2.229  0.469  C4  A1EKA 3  
A1EKA C5  C3  C  0 1 Y N N N N N 26.767 -25.688 17.556 1.723  1.685  0.461  C5  A1EKA 4  
A1EKA C6  C4  C  0 1 Y N N N N N 26.277 -26.749 18.306 1.538  0.327  0.158  C6  A1EKA 5  
A1EKA C7  C5  C  0 1 N N N N N N 25.708 -28.062 17.902 0.308  -0.476 0.085  C7  A1EKA 6  
A1EKA C8  C6  C  0 1 Y N N N N N 25.220 -29.607 16.038 -2.068 -0.699 0.400  C8  A1EKA 7  
A1EKA C10 C7  C  0 1 Y N N N N N 24.973 -31.990 16.260 -3.094 -2.840 0.737  C10 A1EKA 8  
A1EKA C12 C8  C  0 1 Y N N N N N 24.488 -30.940 14.159 -4.458 -0.931 0.247  C12 A1EKA 9  
A1EKA C13 C9  C  0 1 Y N N N N N 24.810 -29.693 14.694 -3.325 -0.135 0.182  C13 A1EKA 10 
A1EKA C15 C10 C  0 1 N N N N N N 25.146 -26.976 12.269 -4.922 2.727  -1.311 C15 A1EKA 11 
A1EKA C1  C11 C  0 1 Y N N N N N 27.231 -24.509 19.588 4.098  1.452  0.184  C1  A1EKA 12 
A1EKA C11 C12 C  0 1 Y N N N N N 24.570 -32.076 14.938 -4.340 -2.280 0.527  C11 A1EKA 13 
A1EKA C14 C13 C  0 1 N N N N N N 25.199 -28.459 12.567 -4.075 1.446  -1.420 C14 A1EKA 14 
A1EKA C16 C14 C  0 1 N N N N N N 24.097 -26.433 13.196 -4.753 3.200  0.151  C16 A1EKA 15 
A1EKA C17 C15 C  0 1 N N N N N N 24.190 -27.296 14.436 -4.324 1.905  0.886  C17 A1EKA 16 
A1EKA C2  C16 C  0 1 Y N N N N N 26.747 -25.555 20.349 3.933  0.106  -0.116 C2  A1EKA 17 
A1EKA C9  C17 C  0 1 Y N N N N N 25.298 -30.768 16.814 -1.958 -2.053 0.675  C9  A1EKA 18 
A1EKA N1  N1  N  0 1 N N N N N N 25.553 -28.342 16.599 -0.919 0.100  0.336  N1  A1EKA 19 
A1EKA N2  N2  N  0 1 N N N N N N 24.738 -28.552 13.944 -3.442 1.230  -0.101 N2  A1EKA 20 
A1EKA N3  N3  N  0 1 N N N N N N 25.383 -28.895 18.856 0.394  -1.732 -0.220 N3  A1EKA 21 
A1EKA O1  O2  O  0 1 N N N N N N 26.556 -28.896 21.096 2.219  -2.327 -1.827 O1  A1EKA 22 
A1EKA S1  S1  S  0 1 N N N N N N 25.592 -28.170 20.320 2.020  -2.046 -0.448 S1  A1EKA 23 
A1EKA CL1 CL1 CL 0 0 N N N N N N 27.837 -23.085 20.387 5.684  2.157  0.200  CL1 A1EKA 24 
A1EKA H1  H1  H  0 1 N N N N N N 27.629 -23.732 17.635 3.114  3.275  0.703  H1  A1EKA 25 
A1EKA H2  H2  H  0 1 N N N N N N 26.775 -25.739 16.477 0.868  2.306  0.685  H2  A1EKA 26 
A1EKA H3  H3  H  0 1 N N N N N N 25.033 -32.885 16.862 -3.007 -3.895 0.951  H3  A1EKA 27 
A1EKA H4  H4  H  0 1 N N N N N N 24.173 -31.017 13.129 -5.433 -0.498 0.078  H4  A1EKA 28 
A1EKA H5  H5  H  0 1 N N N N N N 26.120 -26.506 12.469 -4.550 3.487  -1.999 H5  A1EKA 29 
A1EKA H6  H6  H  0 1 N N N N N N 24.863 -26.802 11.220 -5.969 2.508  -1.520 H6  A1EKA 30 
A1EKA H7  H7  H  0 1 N N N N N N 24.319 -33.037 14.514 -5.224 -2.899 0.577  H7  A1EKA 31 
A1EKA H8  H8  H  0 1 N N N N N N 24.534 -29.018 11.892 -4.714 0.599  -1.668 H8  A1EKA 32 
A1EKA H9  H9  H  0 1 N N N N N N 26.226 -28.842 12.471 -3.307 1.572  -2.184 H9  A1EKA 33 
A1EKA H10 H10 H  0 1 N N N N N N 24.304 -25.381 13.440 -3.976 3.960  0.224  H10 A1EKA 34 
A1EKA H11 H11 H  0 1 N N N N N N 23.099 -26.515 12.741 -5.698 3.573  0.547  H11 A1EKA 35 
A1EKA H12 H12 H  0 1 N N N N N N 24.860 -26.841 15.181 -3.772 2.143  1.795  H12 A1EKA 36 
A1EKA H13 H13 H  0 1 N N N N N N 23.196 -27.450 14.882 -5.192 1.287  1.115  H13 A1EKA 37 
A1EKA H14 H14 H  0 1 N N N N N N 26.740 -25.501 21.428 4.792  -0.510 -0.338 H14 A1EKA 38 
A1EKA H15 H15 H  0 1 N N N N N N 25.612 -30.709 17.846 -0.986 -2.494 0.840  H15 A1EKA 39 
A1EKA H16 H16 H  0 1 N N N N N N 25.685 -27.586 15.958 -0.987 1.058  0.469  H16 A1EKA 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 
A1EKA C15 C14 SING N N 1  
A1EKA C15 C16 SING N N 2  
A1EKA C14 N2  SING N N 3  
A1EKA C16 C17 SING N N 4  
A1EKA N2  C17 SING N N 5  
A1EKA N2  C13 SING N N 6  
A1EKA C12 C13 DOUB Y N 7  
A1EKA C12 C11 SING Y N 8  
A1EKA C13 C8  SING Y N 9  
A1EKA C11 C10 DOUB Y N 10 
A1EKA C8  N1  SING N N 11 
A1EKA C8  C9  DOUB Y N 12 
A1EKA C10 C9  SING Y N 13 
A1EKA N1  C7  SING N N 14 
A1EKA C5  C4  DOUB Y N 15 
A1EKA C5  C6  SING Y N 16 
A1EKA C7  C6  SING N N 17 
A1EKA C7  N3  DOUB N N 18 
A1EKA C4  C1  SING Y N 19 
A1EKA C6  C3  DOUB Y N 20 
A1EKA N3  S1  SING N N 21 
A1EKA C1  C2  DOUB Y N 22 
A1EKA C1  CL1 SING N N 23 
A1EKA C3  S1  SING N N 24 
A1EKA C3  C2  SING Y N 25 
A1EKA S1  O2  DOUB N N 26 
A1EKA S1  O1  DOUB N N 27 
A1EKA C4  H1  SING N N 28 
A1EKA C5  H2  SING N N 29 
A1EKA C10 H3  SING N N 30 
A1EKA C12 H4  SING N N 31 
A1EKA C15 H5  SING N N 32 
A1EKA C15 H6  SING N N 33 
A1EKA C11 H7  SING N N 34 
A1EKA C14 H8  SING N N 35 
A1EKA C14 H9  SING N N 36 
A1EKA C16 H10 SING N N 37 
A1EKA C16 H11 SING N N 38 
A1EKA C17 H12 SING N N 39 
A1EKA C17 H13 SING N N 40 
A1EKA C2  H14 SING N N 41 
A1EKA C9  H15 SING N N 42 
A1EKA 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 
A1EKA InChI            InChI                1.06  "InChI=1S/C17H16ClN3O2S/c18-12-7-8-13-16(11-12)24(22,23)20-17(13)19-14-5-1-2-6-15(14)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,19,20)" 
A1EKA InChIKey         InChI                1.06  LREBZGRACAYBHK-UHFFFAOYSA-N                                                                                                            
A1EKA SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2C(=N[S](=O)(=O)c2c1)Nc3ccccc3N4CCCC4"                                                                                         
A1EKA SMILES           CACTVS               3.385 "Clc1ccc2C(=N[S](=O)(=O)c2c1)Nc3ccccc3N4CCCC4"                                                                                         
A1EKA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NC2=NS(=O)(=O)c3c2ccc(c3)Cl)N4CCCC4"                                                                                       
A1EKA SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NC2=NS(=O)(=O)c3c2ccc(c3)Cl)N4CCCC4"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EKA 
_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        "6-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 
A1EKA "Create component"              2025-01-19 PDBC 
A1EKA "Modify model coordinates code" 2025-01-31 PDBC 
A1EKA "Initial release"               2025-10-15 RCSB 
# 
