data_A1CL4
# 
_chem_comp.id                                    A1CL4 
_chem_comp.name                                  "(2P)-2-(quinolin-6-yl)cyclopent-1-ene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N O2" 
_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                        239.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CL4 
_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        7IJZ 
_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 
A1CL4 C4  C1  C 0 1 Y N N N N N 8.208  -10.265 10.807 -0.377 1.483  1.112  C4  A1CL4 1  
A1CL4 C5  C2  C 0 1 Y N N N N N 6.873  -10.520 10.946 -1.716 1.425  1.324  C5  A1CL4 2  
A1CL4 C6  C3  C 0 1 Y N N N N N 6.230  -10.350 12.193 -2.525 0.606  0.514  C6  A1CL4 3  
A1CL4 C7  C4  C 0 1 Y N N N N N 4.321  -10.463 13.485 -4.610 -0.219 -0.037 C7  A1CL4 4  
A1CL4 C8  C5  C 0 1 Y N N N N N 4.988  -9.987  14.615 -4.089 -0.994 -1.070 C8  A1CL4 5  
A1CL4 C10 C6  C 0 1 Y N N N N N 6.993  -9.903  13.298 -1.929 -0.157 -0.522 C10 A1CL4 6  
A1CL4 C13 C7  C 0 1 N N N N N N 12.475 -9.442  10.461 3.797  1.549  -1.047 C13 A1CL4 7  
A1CL4 O   O1  O 0 1 N N N N N N 11.789 -11.577 14.226 0.987  -1.820 0.680  O   A1CL4 8  
A1CL4 C   C8  C 0 1 N N N N N N 11.503 -10.403 13.966 2.154  -1.560 0.459  C   A1CL4 9  
A1CL4 O1  O2  O 0 1 N N N N N N 11.276 -9.506  14.889 3.096  -2.516 0.598  O1  A1CL4 10 
A1CL4 C1  C9  C 0 1 N N N N N N 11.481 -9.871  12.589 2.537  -0.212 0.043  C1  A1CL4 11 
A1CL4 C14 C10 C 0 1 N N N N N N 12.811 -9.557  11.942 3.951  0.229  -0.258 C14 A1CL4 12 
A1CL4 C12 C11 C 0 1 N N N N N N 10.973 -9.261  10.360 2.422  2.056  -0.559 C12 A1CL4 13 
A1CL4 C2  C12 C 0 1 N N N N N N 10.455 -9.673  11.726 1.679  0.813  -0.126 C2  A1CL4 14 
A1CL4 C3  C13 C 0 1 Y N N N N N 8.988  -9.875  11.905 0.225  0.734  0.083  C3  A1CL4 15 
A1CL4 C11 C14 C 0 1 Y N N N N N 8.382  -9.692  13.128 -0.545 -0.088 -0.730 C11 A1CL4 16 
A1CL4 C9  C15 C 0 1 Y N N N N N 6.323  -9.714  14.521 -2.748 -0.975 -1.327 C9  A1CL4 17 
A1CL4 N   N1  N 0 1 Y N N N N N 4.887  -10.629 12.300 -3.845 0.540  0.711  N   A1CL4 18 
A1CL4 H1  H1  H 0 1 N N N N N N 8.670  -10.365 9.836  0.235  2.115  1.739  H1  A1CL4 19 
A1CL4 H2  H2  H 0 1 N N N N N N 6.302  -10.856 10.093 -2.162 2.009  2.115  H2  A1CL4 20 
A1CL4 H3  H3  H 0 1 N N N N N N 3.275  -10.712 13.584 -5.673 -0.245 0.155  H3  A1CL4 21 
A1CL4 H4  H4  H 0 1 N N N N N N 4.459  -9.838  15.545 -4.745 -1.611 -1.668 H4  A1CL4 22 
A1CL4 H10 H5  H 0 1 N N N N N N 12.782 -10.356 9.932  4.587  2.253  -0.786 H10 A1CL4 23 
A1CL4 H9  H6  H 0 1 N N N N N N 12.990 -8.575  10.023 3.785  1.362  -2.121 H9  A1CL4 24 
A1CL4 H   H7  H 0 1 N N N N N N 11.367 -9.904  15.747 2.748  -3.374 0.876  H   A1CL4 25 
A1CL4 H11 H8  H 0 1 N N N N N N 13.534 -10.367 12.118 4.459  -0.519 -0.867 H11 A1CL4 26 
A1CL4 H12 H9  H 0 1 N N N N N N 13.220 -8.611  12.326 4.499  0.403  0.667  H12 A1CL4 27 
A1CL4 H7  H10 H 0 1 N N N N N N 10.554 -9.906  9.573  2.546  2.737  0.283  H7  A1CL4 28 
A1CL4 H8  H11 H 0 1 N N N N N N 10.720 -8.212  10.147 1.891  2.553  -1.372 H8  A1CL4 29 
A1CL4 H6  H12 H 0 1 N N N N N N 8.978  -9.382  13.973 -0.082 -0.666 -1.516 H6  A1CL4 30 
A1CL4 H5  H13 H 0 1 N N N N N N 6.863  -9.354  15.384 -2.326 -1.569 -2.124 H5  A1CL4 31 
# 
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 
A1CL4 C   O   DOUB N N 1  
A1CL4 O1  C   SING N N 2  
A1CL4 C1  C   SING N N 3  
A1CL4 C1  C2  DOUB N N 4  
A1CL4 C3  C2  SING N N 5  
A1CL4 C3  C4  DOUB Y N 6  
A1CL4 C4  C5  SING Y N 7  
A1CL4 C5  C6  DOUB Y N 8  
A1CL4 C6  N   SING Y N 9  
A1CL4 N   C7  DOUB Y N 10 
A1CL4 C7  C8  SING Y N 11 
A1CL4 C8  C9  DOUB Y N 12 
A1CL4 C6  C10 SING Y N 13 
A1CL4 C9  C10 SING Y N 14 
A1CL4 C10 C11 DOUB Y N 15 
A1CL4 C11 C3  SING Y N 16 
A1CL4 C2  C12 SING N N 17 
A1CL4 C12 C13 SING N N 18 
A1CL4 C13 C14 SING N N 19 
A1CL4 C14 C1  SING N N 20 
A1CL4 C4  H1  SING N N 21 
A1CL4 C5  H2  SING N N 22 
A1CL4 C7  H3  SING N N 23 
A1CL4 C8  H4  SING N N 24 
A1CL4 C13 H10 SING N N 25 
A1CL4 C13 H9  SING N N 26 
A1CL4 O1  H   SING N N 27 
A1CL4 C14 H11 SING N N 28 
A1CL4 C14 H12 SING N N 29 
A1CL4 C12 H7  SING N N 30 
A1CL4 C12 H8  SING N N 31 
A1CL4 C11 H6  SING N N 32 
A1CL4 C9  H5  SING N N 33 
# 
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 
A1CL4 SMILES           ACDLabs              14.52   "O=C(O)C=1CCCC=1c1ccc2ncccc2c1"                                                                         
A1CL4 InChI            InChI                1.06    "InChI=1S/C15H13NO2/c17-15(18)13-5-1-4-12(13)10-6-7-14-11(9-10)3-2-8-16-14/h2-3,6-9H,1,4-5H2,(H,17,18)" 
A1CL4 InChIKey         InChI                1.06    JOJFUPITKQWRLH-UHFFFAOYSA-N                                                                             
A1CL4 SMILES_CANONICAL CACTVS               3.385   "OC(=O)C1=C(CCC1)c2ccc3ncccc3c2"                                                                        
A1CL4 SMILES           CACTVS               3.385   "OC(=O)C1=C(CCC1)c2ccc3ncccc3c2"                                                                        
A1CL4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cc(ccc2nc1)C3=C(CCC3)C(=O)O"                                                                      
A1CL4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2cc(ccc2nc1)C3=C(CCC3)C(=O)O"                                                                      
# 
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 
A1CL4 "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(quinolin-6-yl)cyclopent-1-ene-1-carboxylic acid" 
A1CL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-quinolin-6-ylcyclopentene-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 
A1CL4 "Create component" 2025-08-05 RCSB 
A1CL4 "Initial release"  2025-08-13 RCSB 
# 
