data_A1CL5
# 
_chem_comp.id                                    A1CL5 
_chem_comp.name                                  "(1R,2R)-2-(quinoxalin-6-yl)cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N2 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                        242.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CL5 
_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        7IK0 
_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 
A1CL5 N1  N1  N 0 1 Y N N N N N 6.749  -10.330 10.528 3.118  -1.117 -1.018 N1  A1CL5 1  
A1CL5 C4  C1  C 0 1 N N N N N N 10.972 -7.322  11.599 -1.957 1.760  -1.273 C4  A1CL5 2  
A1CL5 C5  C2  C 0 1 N N R N N N 10.581 -8.208  12.799 -1.511 0.371  -0.783 C5  A1CL5 3  
A1CL5 C6  C3  C 0 1 Y N N N N N 9.179  -8.796  12.798 -0.080 0.424  -0.314 C6  A1CL5 4  
A1CL5 C7  C4  C 0 1 Y N N N N N 8.441  -8.798  13.988 0.274  1.298  0.712  C7  A1CL5 5  
A1CL5 C8  C5  C 0 1 Y N N N N N 7.168  -9.285  14.039 1.558  1.370  1.159  C8  A1CL5 6  
A1CL5 C10 C6  C 0 1 Y N N N N N 4.806  -10.825 11.818 4.713  -0.175 0.437  C10 A1CL5 7  
A1CL5 C13 C7  C 0 1 Y N N N N N 8.610  -9.304  11.656 0.848  -0.382 -0.898 C13 A1CL5 8  
A1CL5 O   O1  O 0 1 N N N N N N 11.791 -9.174  15.262 -2.315 -2.172 -0.513 O   A1CL5 9  
A1CL5 C   C8  C 0 1 N N N N N N 11.838 -9.846  14.258 -2.769 -1.470 0.359  C   A1CL5 10 
A1CL5 O1  O2  O 0 1 N N N N N N 11.973 -11.152 14.271 -3.568 -2.000 1.299  O1  A1CL5 11 
A1CL5 C1  C9  C 0 1 N N R N N N 11.741 -9.229  12.882 -2.439 0.000  0.392  C1  A1CL5 12 
A1CL5 C3  C10 C 0 1 N N N N N N 12.480 -7.178  11.701 -3.140 2.184  -0.379 C3  A1CL5 13 
A1CL5 C2  C11 C 0 1 N N N N N N 12.986 -8.355  12.582 -3.714 0.847  0.152  C2  A1CL5 14 
A1CL5 C12 C12 C 0 1 Y N N N N N 7.290  -9.813  11.675 2.183  -0.337 -0.464 C12 A1CL5 15 
A1CL5 C9  C13 C 0 1 Y N N N N N 6.565  -9.816  12.884 2.544  0.553  0.580  C9  A1CL5 16 
A1CL5 C11 C14 C 0 1 Y N N N N N 5.522  -10.818 10.624 4.358  -1.051 -0.591 C11 A1CL5 17 
A1CL5 N   N2  N 0 1 Y N N N N N 5.300  -10.345 12.947 3.813  0.600  0.998  N   A1CL5 18 
A1CL5 H7  H1  H 0 1 N N N N N N 10.483 -6.339  11.667 -1.138 2.472  -1.172 H7  A1CL5 19 
A1CL5 H8  H2  H 0 1 N N N N N N 10.692 -7.806  10.652 -2.276 1.704  -2.314 H8  A1CL5 20 
A1CL5 H1  H3  H 0 1 N N N N N N 10.659 -7.574  13.695 -1.615 -0.359 -1.586 H1  A1CL5 21 
A1CL5 H9  H4  H 0 1 N N N N N N 8.891  -8.404  14.887 -0.481 1.928  1.160  H9  A1CL5 22 
A1CL5 H10 H5  H 0 1 N N N N N N 6.621  -9.263  14.970 1.817  2.052  1.955  H10 A1CL5 23 
A1CL5 H11 H6  H 0 1 N N N N N N 3.808  -11.239 11.822 5.738  -0.135 0.775  H11 A1CL5 24 
A1CL5 H13 H7  H 0 1 N N N N N N 9.175  -9.315  10.736 0.558  -1.055 -1.692 H13 A1CL5 25 
A1CL5 H2  H8  H 0 1 N N N N N N 12.024 -11.457 15.169 -3.751 -2.947 1.237  H2  A1CL5 26 
A1CL5 H   H9  H 0 1 N N N N N N 11.624 -10.005 12.111 -1.976 0.265  1.342  H   A1CL5 27 
A1CL5 H5  H10 H 0 1 N N N N N N 12.738 -6.217  12.169 -2.791 2.804  0.447  H5  A1CL5 28 
A1CL5 H6  H11 H 0 1 N N N N N N 12.934 -7.232  10.700 -3.889 2.717  -0.965 H6  A1CL5 29 
A1CL5 H3  H12 H 0 1 N N N N N N 13.420 -7.973  13.518 -4.354 0.378  -0.595 H3  A1CL5 30 
A1CL5 H4  H13 H 0 1 N N N N N N 13.743 -8.941  12.040 -4.256 1.003  1.084  H4  A1CL5 31 
A1CL5 H12 H14 H 0 1 N N N N N N 5.057  -11.228 9.739  5.111  -1.681 -1.040 H12 A1CL5 32 
# 
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 
A1CL5 C   O   DOUB N N 1  
A1CL5 O1  C   SING N N 2  
A1CL5 C1  C   SING N N 3  
A1CL5 C1  C2  SING N N 4  
A1CL5 C2  C3  SING N N 5  
A1CL5 C3  C4  SING N N 6  
A1CL5 C4  C5  SING N N 7  
A1CL5 C5  C1  SING N N 8  
A1CL5 C6  C5  SING N N 9  
A1CL5 C6  C7  DOUB Y N 10 
A1CL5 C7  C8  SING Y N 11 
A1CL5 C8  C9  DOUB Y N 12 
A1CL5 C9  N   SING Y N 13 
A1CL5 N   C10 DOUB Y N 14 
A1CL5 C10 C11 SING Y N 15 
A1CL5 C11 N1  DOUB Y N 16 
A1CL5 C9  C12 SING Y N 17 
A1CL5 N1  C12 SING Y N 18 
A1CL5 C12 C13 DOUB Y N 19 
A1CL5 C13 C6  SING Y N 20 
A1CL5 C4  H7  SING N N 21 
A1CL5 C4  H8  SING N N 22 
A1CL5 C5  H1  SING N N 23 
A1CL5 C7  H9  SING N N 24 
A1CL5 C8  H10 SING N N 25 
A1CL5 C10 H11 SING N N 26 
A1CL5 C13 H13 SING N N 27 
A1CL5 O1  H2  SING N N 28 
A1CL5 C1  H   SING N N 29 
A1CL5 C3  H5  SING N N 30 
A1CL5 C3  H6  SING N N 31 
A1CL5 C2  H3  SING N N 32 
A1CL5 C2  H4  SING N N 33 
A1CL5 C11 H12 SING N N 34 
# 
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 
A1CL5 SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1cc2nccnc2cc1"                                                                                          
A1CL5 InChI            InChI                1.06    "InChI=1S/C14H14N2O2/c17-14(18)11-3-1-2-10(11)9-4-5-12-13(8-9)16-7-6-15-12/h4-8,10-11H,1-3H2,(H,17,18)/t10-,11+/m0/s1" 
A1CL5 InChIKey         InChI                1.06    WTODIMGYQGUNGR-WDEREUQCSA-N                                                                                            
A1CL5 SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@@H]1CCC[C@H]1c2ccc3nccnc3c2"                                                                                 
A1CL5 SMILES           CACTVS               3.385   "OC(=O)[CH]1CCC[CH]1c2ccc3nccnc3c2"                                                                                    
A1CL5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1[C@@H]3CCC[C@H]3C(=O)O)nccn2"                                                                               
A1CL5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1C3CCCC3C(=O)O)nccn2"                                                                                        
# 
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 
A1CL5 "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2R)-2-(quinoxalin-6-yl)cyclopentane-1-carboxylic acid"     
A1CL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{R})-2-quinoxalin-6-ylcyclopentane-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 
A1CL5 "Create component" 2025-08-05 RCSB 
A1CL5 "Initial release"  2025-08-13 RCSB 
# 
