data_A1CL9
# 
_chem_comp.id                                    A1CL9 
_chem_comp.name                                  "(1R,2R)-2-(quinolin-6-yl)cyclopentane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 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                        241.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CL9 
_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        7IK3 
_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 
A1CL9 C4  C1  C 0 1 N N N N N N 10.938 -7.330  11.639 -1.956 1.751  -1.285 C4  A1CL9 1  
A1CL9 C5  C2  C 0 1 N N R N N N 10.534 -8.264  12.797 -1.508 0.365  -0.787 C5  A1CL9 2  
A1CL9 C6  C3  C 0 1 Y N N N N N 9.191  -8.957  12.663 -0.076 0.422  -0.321 C6  A1CL9 3  
A1CL9 C7  C4  C 0 1 Y N N N N N 8.773  -9.525  11.457 0.280  1.302  0.699  C7  A1CL9 4  
A1CL9 C8  C5  C 0 1 Y N N N N N 7.511  -10.028 11.310 1.565  1.377  1.144  C8  A1CL9 5  
A1CL9 C10 C6  C 0 1 Y N N N N N 4.536  -10.534 13.275 4.744  -0.152 0.454  C10 A1CL9 6  
A1CL9 C13 C7  C 0 1 Y N N N N N 7.008  -9.429  13.616 2.185  -0.340 -0.464 C13 A1CL9 7  
A1CL9 O   O1  O 0 1 N N N N N N 12.038 -11.163 14.230 -2.310 -2.177 -0.499 O   A1CL9 8  
A1CL9 C   C8  C 0 1 N N N N N N 11.876 -9.958  14.172 -2.763 -1.470 0.370  C   A1CL9 9  
A1CL9 O1  O2  O 0 1 N N N N N N 11.778 -9.192  15.233 -3.559 -1.994 1.314  O1  A1CL9 10 
A1CL9 C1  C9  C 0 1 N N R N N N 11.778 -9.187  12.872 -2.434 0.001  0.392  C1  A1CL9 11 
A1CL9 C3  C10 C 0 1 N N N N N N 12.397 -7.012  11.890 -3.138 2.180  -0.391 C3  A1CL9 12 
A1CL9 C2  C11 C 0 1 N N N N N N 12.971 -8.221  12.672 -3.709 0.846  0.150  C2  A1CL9 13 
A1CL9 C14 C12 C 0 1 Y N N N N N 8.322  -8.925  13.723 0.851  -0.392 -0.898 C14 A1CL9 14 
A1CL9 C9  C13 C 0 1 Y N N N N N 6.600  -10.007 12.393 2.551  0.558  0.569  C9  A1CL9 15 
A1CL9 C12 C14 C 0 1 Y N N N N N 6.075  -9.400  14.672 3.173  -1.165 -1.034 C12 A1CL9 16 
A1CL9 C11 C15 C 0 1 Y N N N N N 4.843  -9.953  14.502 4.452  -1.053 -0.569 C11 A1CL9 17 
A1CL9 N   N1  N 0 1 Y N N N N N 5.357  -10.567 12.236 3.820  0.610  0.986  N   A1CL9 18 
A1CL9 H7  H1  H 0 1 N N N N N N 10.333 -6.411  11.653 -1.137 2.464  -1.189 H7  A1CL9 19 
A1CL9 H8  H2  H 0 1 N N N N N N 10.813 -7.837  10.671 -2.277 1.688  -2.324 H8  A1CL9 20 
A1CL9 H1  H3  H 0 1 N N N N N N 10.513 -7.662  13.718 -1.613 -0.370 -1.585 H1  A1CL9 21 
A1CL9 H9  H4  H 0 1 N N N N N N 9.460  -9.567  10.625 -0.474 1.934  1.143  H9  A1CL9 22 
A1CL9 H10 H5  H 0 1 N N N N N N 7.207  -10.444 10.361 1.824  2.065  1.935  H10 A1CL9 23 
A1CL9 H11 H6  H 0 1 N N N N N N 3.563  -10.989 13.162 5.759  -0.081 0.817  H11 A1CL9 24 
A1CL9 H2  H7  H 0 1 N N N N N N 11.853 -9.724  16.016 -3.742 -2.942 1.258  H2  A1CL9 25 
A1CL9 H   H8  H 0 1 N N N N N N 11.747 -9.895  12.030 -1.969 0.272  1.340  H   A1CL9 26 
A1CL9 H5  H9  H 0 1 N N N N N N 12.490 -6.092  12.486 -2.787 2.805  0.431  H5  A1CL9 27 
A1CL9 H6  H10 H 0 1 N N N N N N 12.930 -6.886  10.936 -3.888 2.709  -0.978 H6  A1CL9 28 
A1CL9 H3  H11 H 0 1 N N N N N N 13.370 -7.896  13.644 -4.351 0.372  -0.593 H3  A1CL9 29 
A1CL9 H4  H12 H 0 1 N N N N N N 13.769 -8.710  12.093 -4.249 1.007  1.082  H4  A1CL9 30 
A1CL9 H14 H13 H 0 1 N N N N N N 8.651  -8.504  14.662 0.561  -1.073 -1.684 H14 A1CL9 31 
A1CL9 H13 H14 H 0 1 N N N N N N 6.337  -8.940  15.613 2.929  -1.860 -1.823 H13 A1CL9 32 
A1CL9 H12 H15 H 0 1 N N N N N N 4.118  -9.941  15.303 5.236  -1.668 -0.988 H12 A1CL9 33 
# 
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 
A1CL9 C   O   DOUB N N 1  
A1CL9 O1  C   SING N N 2  
A1CL9 C1  C   SING N N 3  
A1CL9 C1  C2  SING N N 4  
A1CL9 C2  C3  SING N N 5  
A1CL9 C3  C4  SING N N 6  
A1CL9 C4  C5  SING N N 7  
A1CL9 C5  C1  SING N N 8  
A1CL9 C6  C5  SING N N 9  
A1CL9 C6  C7  DOUB Y N 10 
A1CL9 C7  C8  SING Y N 11 
A1CL9 C8  C9  DOUB Y N 12 
A1CL9 C9  N   SING Y N 13 
A1CL9 N   C10 DOUB Y N 14 
A1CL9 C10 C11 SING Y N 15 
A1CL9 C11 C12 DOUB Y N 16 
A1CL9 C9  C13 SING Y N 17 
A1CL9 C12 C13 SING Y N 18 
A1CL9 C13 C14 DOUB Y N 19 
A1CL9 C14 C6  SING Y N 20 
A1CL9 C4  H7  SING N N 21 
A1CL9 C4  H8  SING N N 22 
A1CL9 C5  H1  SING N N 23 
A1CL9 C7  H9  SING N N 24 
A1CL9 C8  H10 SING N N 25 
A1CL9 C10 H11 SING N N 26 
A1CL9 O1  H2  SING N N 27 
A1CL9 C1  H   SING N N 28 
A1CL9 C3  H5  SING N N 29 
A1CL9 C3  H6  SING N N 30 
A1CL9 C2  H3  SING N N 31 
A1CL9 C2  H4  SING N N 32 
A1CL9 C14 H14 SING N N 33 
A1CL9 C12 H13 SING N N 34 
A1CL9 C11 H12 SING N N 35 
# 
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 
A1CL9 SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1ccc2ncccc2c1"                                                                                                
A1CL9 InChI            InChI                1.06    "InChI=1S/C15H15NO2/c17-15(18)13-5-1-4-12(13)10-6-7-14-11(9-10)3-2-8-16-14/h2-3,6-9,12-13H,1,4-5H2,(H,17,18)/t12-,13+/m0/s1" 
A1CL9 InChIKey         InChI                1.06    YAROMMGQINDDJN-QWHCGFSZSA-N                                                                                                  
A1CL9 SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@@H]1CCC[C@H]1c2ccc3ncccc3c2"                                                                                       
A1CL9 SMILES           CACTVS               3.385   "OC(=O)[CH]1CCC[CH]1c2ccc3ncccc3c2"                                                                                          
A1CL9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2cc(ccc2nc1)[C@@H]3CCC[C@H]3C(=O)O"                                                                                     
A1CL9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2cc(ccc2nc1)C3CCCC3C(=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 
A1CL9 "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2R)-2-(quinolin-6-yl)cyclopentane-1-carboxylic acid"     
A1CL9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{R})-2-quinolin-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 
A1CL9 "Create component" 2025-08-05 RCSB 
A1CL9 "Initial release"  2025-08-13 RCSB 
# 
