data_A1EBN
# 
_chem_comp.id                                    A1EBN 
_chem_comp.name                                  "3-(4-chlorophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 Cl N S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Enamine_000825 " 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        254.779 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EBN 
_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        9JEL 
_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 
A1EBN C10 C1  C  0 1 N N N N N N 98.676  100.454 100.391 1.383  1.685  -0.149 C10 A1EBN 1  
A1EBN CL  CL1 CL 0 0 N N N N N N 102.919 95.703  102.968 -5.225 0.462  -0.024 CL  A1EBN 2  
A1EBN C01 C2  C  0 1 Y N N N N N 102.307 97.331  102.566 -3.526 0.106  0.001  C01 A1EBN 3  
A1EBN C02 C3  C  0 1 Y N N N N N 101.295 98.012  103.484 -2.633 1.037  0.503  C02 A1EBN 4  
A1EBN C03 C4  C  0 1 Y N N N N N 100.844 99.212  103.188 -1.282 0.758  0.525  C03 A1EBN 5  
A1EBN C04 C5  C  0 1 Y N N N N N 101.336 99.918  101.928 -0.817 -0.463 0.043  C04 A1EBN 6  
A1EBN C05 C6  C  0 1 Y N N N N N 102.207 99.332  101.137 -1.720 -1.398 -0.461 C05 A1EBN 7  
A1EBN C06 C7  C  0 1 Y N N N N N 102.729 97.941  101.481 -3.070 -1.112 -0.475 C06 A1EBN 8  
A1EBN C07 C8  C  0 1 Y N N N N N 100.813 101.306 101.585 0.635  -0.768 0.064  C07 A1EBN 9  
A1EBN C08 C9  C  0 1 Y N N N N N 101.444 102.551 101.906 1.081  -2.015 0.170  C08 A1EBN 10 
A1EBN S01 S1  S  0 1 Y N N N N N 100.365 103.922 101.245 2.837  -1.972 0.160  S01 A1EBN 11 
A1EBN C09 C10 C  0 1 Y N N N N N 99.229  102.799 100.632 2.795  -0.208 0.009  C09 A1EBN 12 
A1EBN N01 N1  N  1 1 Y N N N N N 99.565  101.593 100.863 1.576  0.224  -0.024 N01 A1EBN 13 
A1EBN C11 C11 C  0 1 N N N N N N 97.490  101.105 99.693  2.701  2.447  -0.219 C11 A1EBN 14 
A1EBN S02 S2  S  0 1 N N N N N N 97.748  102.952 99.781  3.953  1.135  -0.111 S02 A1EBN 15 
A1EBN H1  H1  H  0 1 N N N N N N 98.333  99.857  101.249 0.810  1.888  -1.053 H1  A1EBN 16 
A1EBN H2  H2  H  0 1 N N N N N N 100.950 97.509  104.375 -2.995 1.984  0.877  H2  A1EBN 17 
A1EBN H3  H3  H  0 1 N N N N N N 100.127 99.696  103.835 -0.586 1.486  0.916  H3  A1EBN 18 
A1EBN H4  H4  H  0 1 N N N N N N 102.552 99.834  100.245 -1.365 -2.348 -0.833 H4  A1EBN 19 
A1EBN H5  H5  H  0 1 N N N N N N 103.445 97.457  100.833 -3.770 -1.835 -0.865 H5  A1EBN 20 
A1EBN H6  H6  H  0 1 N N N N N N 102.377 102.674 102.436 0.469  -2.902 0.248  H6  A1EBN 21 
A1EBN H7  H7  H  0 1 N N N N N N 96.555  100.830 100.202 2.786  2.982  -1.165 H7  A1EBN 22 
A1EBN H10 H10 H  0 1 N N N N N N 99.224  99.808  99.690  0.818  2.040  0.713  H10 A1EBN 23 
A1EBN H8  H8  H  0 1 N N N N N N 97.445  100.780 98.643  2.793  3.135  0.622  H8  A1EBN 24 
# 
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 
A1EBN C11 S02 SING N N 1  
A1EBN C11 C10 SING N N 2  
A1EBN S02 C09 SING N N 3  
A1EBN C10 N01 SING N N 4  
A1EBN C09 N01 DOUB Y N 5  
A1EBN C09 S01 SING Y N 6  
A1EBN N01 C07 SING Y N 7  
A1EBN C05 C06 DOUB Y N 8  
A1EBN C05 C04 SING Y N 9  
A1EBN S01 C08 SING Y N 10 
A1EBN C06 C01 SING Y N 11 
A1EBN C07 C08 DOUB Y N 12 
A1EBN C07 C04 SING N N 13 
A1EBN C04 C03 DOUB Y N 14 
A1EBN C01 CL  SING N N 15 
A1EBN C01 C02 DOUB Y N 16 
A1EBN C03 C02 SING Y N 17 
A1EBN C10 H1  SING N N 18 
A1EBN C02 H2  SING N N 19 
A1EBN C03 H3  SING N N 20 
A1EBN C05 H4  SING N N 21 
A1EBN C06 H5  SING N N 22 
A1EBN C08 H6  SING N N 23 
A1EBN C11 H7  SING N N 24 
A1EBN C10 H10 SING N N 25 
A1EBN C11 H8  SING N N 26 
# 
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 
A1EBN InChI            InChI                1.06  "InChI=1S/C11H9ClNS2/c12-9-3-1-8(2-4-9)10-7-15-11-13(10)5-6-14-11/h1-4,7H,5-6H2/q+1" 
A1EBN InChIKey         InChI                1.06  XBGDFKDRBGVDQS-UHFFFAOYSA-N                                                          
A1EBN SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(cc1)c2csc3SCC[n+]23"                                                        
A1EBN SMILES           CACTVS               3.385 "Clc1ccc(cc1)c2csc3SCC[n+]23"                                                        
A1EBN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2csc3[n+]2CCS3)Cl"                                                        
A1EBN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2csc3[n+]2CCS3)Cl"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EBN 
_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        "3-(4-chlorophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EBN "Create component" 2024-09-09 PDBC 
A1EBN "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EBN 
_pdbx_chem_comp_synonyms.name         "Enamine_000825 " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
