data_A1CLX
# 
_chem_comp.id                                    A1CLX 
_chem_comp.name                                  "(2P)-2-(1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-05 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        245.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CLX 
_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        7IJY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CLX C4  C1  C 0 1 Y N N N N N 7.389  -15.849 16.566 -0.565 -0.094 0.667  C4  A1CLX 1  
A1CLX C5  C2  C 0 1 Y N N N N N 8.712  -16.124 16.243 -1.923 -0.086 0.381  C5  A1CLX 2  
A1CLX C6  C3  C 0 1 Y N N N N N 10.962 -16.562 15.447 -4.362 -0.213 0.014  C6  A1CLX 3  
A1CLX C7  C4  C 0 1 Y N N N N N 9.579  -16.745 17.151 -2.436 0.771  -0.603 C7  A1CLX 4  
A1CLX C8  C5  C 0 1 Y N N N N N 9.105  -17.080 18.418 -1.546 1.622  -1.296 C8  A1CLX 5  
A1CLX C10 C6  C 0 1 N N N N N N 5.165  -15.572 19.621 2.495  1.919  0.864  C10 A1CLX 6  
A1CLX O   O1  O 0 1 N N N N N N 4.313  -17.648 15.795 1.008  -1.722 -0.802 O   A1CLX 7  
A1CLX C   C7  C 0 1 N N N N N N 4.319  -16.428 16.034 2.169  -1.533 -0.491 C   A1CLX 8  
A1CLX O1  O2  O 0 1 N N N N N N 3.905  -15.611 15.150 3.081  -2.512 -0.666 O1  A1CLX 9  
A1CLX C1  C8  C 0 1 N N N N N N 4.381  -16.018 17.445 2.563  -0.286 0.056  C1  A1CLX 10 
A1CLX C12 C9  C 0 1 N N N N N N 3.239  -15.343 18.154 3.971  0.064  0.479  C12 A1CLX 11 
A1CLX C11 C10 C 0 1 N N N N N N 3.651  -15.401 19.621 3.982  1.605  0.588  C11 A1CLX 12 
A1CLX C2  C11 C 0 1 N N N N N N 5.492  -15.998 18.200 1.734  0.755  0.273  C2  A1CLX 13 
A1CLX C3  C12 C 0 1 Y N N N N N 6.919  -16.202 17.832 0.295  0.758  -0.025 C3  A1CLX 14 
A1CLX C9  C13 C 0 1 Y N N N N N 7.791  -16.801 18.752 -0.219 1.612  -1.014 C9  A1CLX 15 
A1CLX N   N1  N 0 1 Y N N N N N 10.866 -16.987 16.663 -3.767 0.636  -0.737 N   A1CLX 16 
A1CLX S   S1  S 0 1 Y N N N N N 9.552  -15.831 14.752 -3.265 -1.007 1.053  S   A1CLX 17 
A1CLX H1  H1  H 0 1 N N N N N N 6.736  -15.371 15.851 -0.176 -0.756 1.427  H1  A1CLX 18 
A1CLX H2  H2  H 0 1 N N N N N N 11.881 -16.658 14.888 -5.425 -0.404 -0.007 H2  A1CLX 19 
A1CLX H3  H3  H 0 1 N N N N N N 9.759  -17.554 19.135 -1.926 2.288  -2.057 H3  A1CLX 20 
A1CLX H5  H4  H 0 1 N N N N N N 5.470  -16.346 20.340 2.315  1.984  1.938  H5  A1CLX 21 
A1CLX H6  H5  H 0 1 N N N N N N 5.665  -14.624 19.869 2.207  2.850  0.376  H6  A1CLX 22 
A1CLX H   H6  H 0 1 N N N N N N 3.631  -16.091 14.378 2.719  -3.325 -1.044 H   A1CLX 23 
A1CLX H10 H7  H 0 1 N N N N N N 2.297  -15.886 17.988 4.199  -0.386 1.445  H10 A1CLX 24 
A1CLX H9  H8  H 0 1 N N N N N N 3.127  -14.302 17.817 4.686  -0.270 -0.273 H9  A1CLX 25 
A1CLX H7  H9  H 0 1 N N N N N N 3.169  -16.254 20.121 4.308  2.059  -0.348 H7  A1CLX 26 
A1CLX H8  H10 H 0 1 N N N N N N 3.371  -14.469 20.135 4.610  1.932  1.416  H8  A1CLX 27 
A1CLX H4  H11 H 0 1 N N N N N N 7.431  -17.049 19.739 0.447  2.269  -1.554 H4  A1CLX 28 
# 
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 
A1CLX C   O   DOUB N N 1  
A1CLX O1  C   SING N N 2  
A1CLX C1  C   SING N N 3  
A1CLX C1  C2  DOUB N N 4  
A1CLX C3  C2  SING N N 5  
A1CLX C3  C4  DOUB Y N 6  
A1CLX C4  C5  SING Y N 7  
A1CLX C5  S   SING Y N 8  
A1CLX S   C6  SING Y N 9  
A1CLX C6  N   DOUB Y N 10 
A1CLX C5  C7  DOUB Y N 11 
A1CLX N   C7  SING Y N 12 
A1CLX C7  C8  SING Y N 13 
A1CLX C8  C9  DOUB Y N 14 
A1CLX C9  C3  SING Y N 15 
A1CLX C2  C10 SING N N 16 
A1CLX C10 C11 SING N N 17 
A1CLX C11 C12 SING N N 18 
A1CLX C12 C1  SING N N 19 
A1CLX C4  H1  SING N N 20 
A1CLX C6  H2  SING N N 21 
A1CLX C8  H3  SING N N 22 
A1CLX C10 H5  SING N N 23 
A1CLX C10 H6  SING N N 24 
A1CLX O1  H   SING N N 25 
A1CLX C12 H10 SING N N 26 
A1CLX C12 H9  SING N N 27 
A1CLX C11 H7  SING N N 28 
A1CLX C11 H8  SING N N 29 
A1CLX C9  H4  SING N N 30 
# 
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 
A1CLX SMILES           ACDLabs              14.52   "O=C(O)C=1CCCC=1c1ccc2ncsc2c1"                                                                 
A1CLX InChI            InChI                1.06    "InChI=1S/C13H11NO2S/c15-13(16)10-3-1-2-9(10)8-4-5-11-12(6-8)17-7-14-11/h4-7H,1-3H2,(H,15,16)" 
A1CLX InChIKey         InChI                1.06    NQZZAIZKLNOIOU-UHFFFAOYSA-N                                                                    
A1CLX SMILES_CANONICAL CACTVS               3.385   "OC(=O)C1=C(CCC1)c2ccc3ncsc3c2"                                                                
A1CLX SMILES           CACTVS               3.385   "OC(=O)C1=C(CCC1)c2ccc3ncsc3c2"                                                                
A1CLX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3=C(CCC3)C(=O)O)scn2"                                                              
A1CLX SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3=C(CCC3)C(=O)O)scn2"                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CLX "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(1,3-benzothiazol-6-yl)cyclopent-1-ene-1-carboxylic acid" 
A1CLX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(1,3-benzothiazol-6-yl)cyclopentene-1-carboxylic acid"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CLX "Create component" 2025-08-05 RCSB 
A1CLX "Initial release"  2025-08-13 RCSB 
# 
