data_A1CME
# 
_chem_comp.id                                    A1CME 
_chem_comp.name                                  "(2P)-2-(quinolin-7-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                     A1CME 
_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        7IK8 
_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 
A1CME C4  C1  C 0 1 Y N N N N N 8.142  -10.131 11.018 -0.373 -1.485 -1.126 C4  A1CME 1  
A1CME C5  C2  C 0 1 Y N N N N N 6.798  -10.277 11.235 -1.712 -1.427 -1.341 C5  A1CME 2  
A1CME C6  C3  C 0 1 Y N N N N N 6.244  -10.133 12.529 -2.521 -0.614 -0.529 C6  A1CME 3  
A1CME C7  C4  C 0 1 Y N N N N N 4.871  -10.285 12.834 -3.911 -0.537 -0.733 C7  A1CME 4  
A1CME C8  C5  C 0 1 Y N N N N N 4.428  -10.081 14.111 -4.641 0.273  0.091  C8  A1CME 5  
A1CME C10 C6  C 0 1 Y N N N N N 7.116  -9.805  13.595 -1.938 0.147  0.516  C10 A1CME 6  
A1CME C13 C7  C 0 1 N N N N N N 12.448 -9.110  10.562 3.790  -1.548 1.053  C13 A1CME 7  
A1CME O   O1  O 0 1 N N N N N N 11.379 -9.556  14.964 3.092  2.517  -0.596 O   A1CME 8  
A1CME C   C8  C 0 1 N N N N N N 11.534 -10.331 14.047 2.150  1.560  -0.460 C   A1CME 9  
A1CME O1  O2  O 0 1 N N N N N N 11.742 -11.609 14.248 0.983  1.819  -0.685 O1  A1CME 10 
A1CME C1  C9  C 0 1 N N N N N N 11.532 -9.881  12.643 2.533  0.212  -0.042 C1  A1CME 11 
A1CME C14 C10 C 0 1 N N N N N N 12.846 -9.569  11.964 3.946  -0.227 0.265  C14 A1CME 12 
A1CME C12 C11 C 0 1 N N N N N N 10.954 -9.376  10.397 2.417  -2.056 0.559  C12 A1CME 13 
A1CME C2  C12 C 0 1 N N N N N N 10.482 -9.713  11.803 1.676  -0.813 0.123  C2  A1CME 14 
A1CME C3  C13 C 0 1 Y N N N N N 9.019  -9.836  12.077 0.222  -0.735 -0.092 C3  A1CME 15 
A1CME C11 C14 C 0 1 Y N N N N N 8.505  -9.665  13.346 -0.552 0.076  0.725  C11 A1CME 16 
A1CME N   N1  N 0 1 Y N N N N N 6.655  -9.617  14.877 -2.710 0.921  1.287  N   A1CME 17 
A1CME C9  C15 C 0 1 Y N N N N N 5.355  -9.756  15.095 -4.005 0.994  1.099  C9  A1CME 18 
A1CME H1  H1  H 0 1 N N N N N N 8.535  -10.244 10.018 0.242  -2.115 -1.750 H1  A1CME 19 
A1CME H2  H2  H 0 1 N N N N N N 6.149  -10.506 10.403 -2.155 -2.007 -2.138 H2  A1CME 20 
A1CME H3  H3  H 0 1 N N N N N N 4.173  -10.562 12.058 -4.388 -1.103 -1.519 H3  A1CME 21 
A1CME H4  H4  H 0 1 N N N N N N 3.379  -10.170 14.351 -5.710 0.354  -0.039 H4  A1CME 22 
A1CME H5  H5  H 0 1 N N N N N N 13.015 -9.674  9.807  4.582  -2.251 0.794  H5  A1CME 23 
A1CME H6  H6  H 0 1 N N N N N N 11.434 -10.025 15.788 2.743  3.375  -0.876 H6  A1CME 24 
A1CME H7  H7  H 0 1 N N N N N N 13.481 -10.466 11.915 4.451  0.521  0.875  H7  A1CME 25 
A1CME H8  H8  H 0 1 N N N N N N 10.438 -8.483  10.015 2.545  -2.736 -0.283 H8  A1CME 26 
A1CME H9  H9  H 0 1 N N N N N N 10.780 -10.220 9.714  1.883  -2.551 1.370  H9  A1CME 27 
A1CME H10 H10 H 0 1 N N N N N N 9.170  -9.421  14.161 -0.091 0.649  1.516  H10 A1CME 28 
A1CME H11 H11 H 0 1 N N N N N N 4.993  -9.607  16.101 -4.595 1.630  1.743  H11 A1CME 29 
A1CME H12 H12 H 0 1 N N N N N N 12.653 -8.035  10.447 3.774  -1.360 2.127  H12 A1CME 30 
A1CME H13 H13 H 0 1 N N N N N N 13.380 -8.770  12.498 4.498  -0.400 -0.659 H13 A1CME 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 
A1CME C12 C13 SING N N 1  
A1CME C12 C2  SING N N 2  
A1CME C13 C14 SING N N 3  
A1CME C4  C5  DOUB Y N 4  
A1CME C4  C3  SING Y N 5  
A1CME C5  C6  SING Y N 6  
A1CME C2  C3  SING N N 7  
A1CME C2  C1  DOUB N N 8  
A1CME C14 C1  SING N N 9  
A1CME C3  C11 DOUB Y N 10 
A1CME C6  C7  DOUB Y N 11 
A1CME C6  C10 SING Y N 12 
A1CME C1  C   SING N N 13 
A1CME C7  C8  SING Y N 14 
A1CME C11 C10 SING Y N 15 
A1CME C10 N   DOUB Y N 16 
A1CME C   O1  DOUB N N 17 
A1CME C   O   SING N N 18 
A1CME C8  C9  DOUB Y N 19 
A1CME N   C9  SING Y N 20 
A1CME C4  H1  SING N N 21 
A1CME C5  H2  SING N N 22 
A1CME C7  H3  SING N N 23 
A1CME C8  H4  SING N N 24 
A1CME C13 H5  SING N N 25 
A1CME O   H6  SING N N 26 
A1CME C14 H7  SING N N 27 
A1CME C12 H8  SING N N 28 
A1CME C12 H9  SING N N 29 
A1CME C11 H10 SING N N 30 
A1CME C9  H11 SING N N 31 
A1CME C13 H12 SING N N 32 
A1CME C14 H13 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 
A1CME SMILES           ACDLabs              14.52   "O=C(O)C=1CCCC=1c1cc2ncccc2cc1"                                                                         
A1CME InChI            InChI                1.06    "InChI=1S/C15H13NO2/c17-15(18)13-5-1-4-12(13)11-7-6-10-3-2-8-16-14(10)9-11/h2-3,6-9H,1,4-5H2,(H,17,18)" 
A1CME InChIKey         InChI                1.06    LOJVUQQULCMFRR-UHFFFAOYSA-N                                                                             
A1CME SMILES_CANONICAL CACTVS               3.385   "OC(=O)C1=C(CCC1)c2ccc3cccnc3c2"                                                                        
A1CME SMILES           CACTVS               3.385   "OC(=O)C1=C(CCC1)c2ccc3cccnc3c2"                                                                        
A1CME SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2ccc(cc2nc1)C3=C(CCC3)C(=O)O"                                                                      
A1CME SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2ccc(cc2nc1)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 
A1CME "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(quinolin-7-yl)cyclopent-1-ene-1-carboxylic acid" 
A1CME "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-quinolin-7-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 
A1CME "Create component" 2025-08-05 RCSB 
A1CME "Initial release"  2025-08-13 RCSB 
# 
