data_A1CMA
# 
_chem_comp.id                                    A1CMA 
_chem_comp.name                                  "(1R,2R)-2-(quinolin-7-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                     A1CMA 
_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        7IK4 
_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 
A1CMA C4  C1  C 0 1 N N N N N N 11.133 -7.409  11.483 -1.954 1.751  -1.284 C4  A1CMA 1  
A1CMA C5  C2  C 0 1 N N R N N N 10.757 -8.184  12.761 -1.504 0.367  -0.784 C5  A1CMA 2  
A1CMA C6  C3  C 0 1 Y N N N N N 9.356  -8.745  12.816 -0.073 0.428  -0.314 C6  A1CMA 3  
A1CMA C7  C4  C 0 1 Y N N N N N 8.647  -8.734  14.017 0.275  1.311  0.707  C7  A1CMA 4  
A1CMA C8  C5  C 0 1 Y N N N N N 7.365  -9.189  14.089 1.559  1.390  1.153  C8  A1CMA 5  
A1CMA C10 C6  C 0 1 Y N N N N N 5.404  -10.233 12.944 3.883  0.623  1.013  C10 A1CMA 6  
A1CMA C13 C7  C 0 1 Y N N N N N 7.435  -9.740  11.730 2.192  -0.330 -0.454 C13 A1CMA 7  
A1CMA O   O1  O 0 1 N N N N N N 12.129 -11.200 14.306 -2.298 -2.178 -0.497 O   A1CMA 8  
A1CMA C   C8  C 0 1 N N N N N N 11.980 -9.966  14.166 -2.756 -1.472 0.370  C   A1CMA 9  
A1CMA O1  O2  O 0 1 N N N N N N 11.803 -9.184  15.183 -3.553 -1.998 1.313  O1  A1CMA 10 
A1CMA C1  C9  C 0 1 N N R N N N 11.905 -9.220  12.835 -2.432 -0.000 0.393  C1  A1CMA 11 
A1CMA C3  C10 C 0 1 N N N N N N 12.636 -7.257  11.541 -3.140 2.176  -0.394 C3  A1CMA 12 
A1CMA C2  C11 C 0 1 N N N N N N 13.114 -8.274  12.593 -3.709 0.840  0.146  C2  A1CMA 13 
A1CMA C14 C12 C 0 1 Y N N N N N 8.760  -9.249  11.690 0.856  -0.383 -0.889 C14 A1CMA 14 
A1CMA C9  C13 C 0 1 Y N N N N N 6.716  -9.709  12.947 2.545  0.572  0.580  C9  A1CMA 15 
A1CMA N   N1  N 0 1 Y N N N N N 6.895  -10.249 10.578 3.126  -1.116 -1.000 N   A1CMA 16 
A1CMA C12 C14 C 0 1 Y N N N N N 5.656  -10.728 10.639 4.373  -1.072 -0.598 C12 A1CMA 17 
A1CMA C11 C15 C 0 1 Y N N N N N 4.881  -10.749 11.792 4.788  -0.203 0.409  C11 A1CMA 18 
A1CMA H7  H1  H 0 1 N N N N N N 10.645 -6.423  11.472 -1.138 2.467  -1.186 H7  A1CMA 19 
A1CMA H8  H2  H 0 1 N N N N N N 10.837 -7.975  10.587 -2.272 1.686  -2.325 H8  A1CMA 20 
A1CMA H1  H3  H 0 1 N N N N N N 10.879 -7.497  13.612 -1.604 -0.369 -1.582 H1  A1CMA 21 
A1CMA H9  H4  H 0 1 N N N N N N 9.125  -8.357  14.909 -0.483 1.941  1.148  H9  A1CMA 22 
A1CMA H10 H5  H 0 1 N N N N N N 6.838  -9.152  15.031 1.817  2.079  1.945  H10 A1CMA 23 
A1CMA H11 H6  H 0 1 N N N N N N 4.816  -10.226 13.850 4.186  1.296  1.801  H11 A1CMA 24 
A1CMA H2  H7  H 0 1 N N N N N N 11.810 -9.697  15.982 -3.732 -2.947 1.256  H2  A1CMA 25 
A1CMA H   H8  H 0 1 N N N N N N 11.818 -9.935  12.004 -1.970 0.273  1.342  H   A1CMA 26 
A1CMA H5  H9  H 0 1 N N N N N N 12.907 -6.235  11.844 -2.795 2.803  0.428  H5  A1CMA 27 
A1CMA H6  H10 H 0 1 N N N N N N 13.083 -7.480  10.561 -3.891 2.702  -0.984 H6  A1CMA 28 
A1CMA H3  H11 H 0 1 N N N N N N 13.393 -7.761  13.525 -4.347 0.364  -0.599 H3  A1CMA 29 
A1CMA H4  H12 H 0 1 N N N N N N 13.977 -8.842  12.215 -4.253 1.000  1.077  H4  A1CMA 30 
A1CMA H14 H13 H 0 1 N N N N N N 9.309  -9.271  10.760 0.568  -1.064 -1.675 H14 A1CMA 31 
A1CMA H13 H14 H 0 1 N N N N N N 5.224  -11.127 9.733  5.098  -1.723 -1.063 H13 A1CMA 32 
A1CMA H12 H15 H 0 1 N N N N N N 3.884  -11.165 11.778 5.823  -0.189 0.718  H12 A1CMA 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 
A1CMA C   O   DOUB N N 1  
A1CMA O1  C   SING N N 2  
A1CMA C1  C   SING N N 3  
A1CMA C1  C2  SING N N 4  
A1CMA C2  C3  SING N N 5  
A1CMA C3  C4  SING N N 6  
A1CMA C4  C5  SING N N 7  
A1CMA C5  C1  SING N N 8  
A1CMA C6  C5  SING N N 9  
A1CMA C6  C7  DOUB Y N 10 
A1CMA C7  C8  SING Y N 11 
A1CMA C8  C9  DOUB Y N 12 
A1CMA C9  C10 SING Y N 13 
A1CMA C10 C11 DOUB Y N 14 
A1CMA C11 C12 SING Y N 15 
A1CMA C12 N   DOUB Y N 16 
A1CMA C9  C13 SING Y N 17 
A1CMA N   C13 SING Y N 18 
A1CMA C13 C14 DOUB Y N 19 
A1CMA C14 C6  SING Y N 20 
A1CMA C4  H7  SING N N 21 
A1CMA C4  H8  SING N N 22 
A1CMA C5  H1  SING N N 23 
A1CMA C7  H9  SING N N 24 
A1CMA C8  H10 SING N N 25 
A1CMA C10 H11 SING N N 26 
A1CMA O1  H2  SING N N 27 
A1CMA C1  H   SING N N 28 
A1CMA C3  H5  SING N N 29 
A1CMA C3  H6  SING N N 30 
A1CMA C2  H3  SING N N 31 
A1CMA C2  H4  SING N N 32 
A1CMA C14 H14 SING N N 33 
A1CMA C12 H13 SING N N 34 
A1CMA 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 
A1CMA SMILES           ACDLabs              14.52   "O=C(O)C1CCCC1c1cc2ncccc2cc1"                                                                                                
A1CMA InChI            InChI                1.06    "InChI=1S/C15H15NO2/c17-15(18)13-5-1-4-12(13)11-7-6-10-3-2-8-16-14(10)9-11/h2-3,6-9,12-13H,1,4-5H2,(H,17,18)/t12-,13+/m0/s1" 
A1CMA InChIKey         InChI                1.06    QWGWVEZPQYOWFO-QWHCGFSZSA-N                                                                                                  
A1CMA SMILES_CANONICAL CACTVS               3.385   "OC(=O)[C@@H]1CCC[C@H]1c2ccc3cccnc3c2"                                                                                       
A1CMA SMILES           CACTVS               3.385   "OC(=O)[CH]1CCC[CH]1c2ccc3cccnc3c2"                                                                                          
A1CMA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2ccc(cc2nc1)[C@@H]3CCC[C@H]3C(=O)O"                                                                                     
A1CMA SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2ccc(cc2nc1)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 
A1CMA "SYSTEMATIC NAME" ACDLabs              14.52   "(1R,2R)-2-(quinolin-7-yl)cyclopentane-1-carboxylic acid"     
A1CMA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R},2~{R})-2-quinolin-7-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 
A1CMA "Create component" 2025-08-05 RCSB 
A1CMA "Initial release"  2025-08-13 RCSB 
# 
