data_A1CL1
# 
_chem_comp.id                                    A1CL1 
_chem_comp.name                                  "3-(2-oxopyrrolidin-1-yl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O3" 
_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                    2025-11-21 
_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                        205.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CL1 
_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        9PWJ 
_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 
A1CL1 C10  C1  C 0 1 N N N N N N -24.746 -25.999 50.869 2.922  1.097  -0.198 C10  A1CL1 1  
A1CL1 C12  C2  C 0 1 Y N N N N N -22.173 -27.382 50.939 0.154  2.022  0.013  C12  A1CL1 2  
A1CL1 C13  C3  C 0 1 Y N N N N N -21.054 -28.214 51.011 -1.154 2.468  0.051  C13  A1CL1 3  
A1CL1 C14  C4  C 0 1 Y N N N N N -20.575 -28.805 49.865 -2.196 1.564  0.045  C14  A1CL1 4  
A1CL1 C2   C5  C 0 1 N N N N N N -20.813 -29.429 47.474 -3.045 -0.777 -0.007 C2   A1CL1 5  
A1CL1 C3   C6  C 0 1 Y N N N N N -21.188 -28.599 48.642 -1.931 0.193  -0.000 C3   A1CL1 6  
A1CL1 C4   C7  C 0 1 Y N N N N N -22.307 -27.759 48.558 -0.611 -0.256 -0.038 C4   A1CL1 7  
A1CL1 C5   C8  C 0 1 Y N N N N N -22.809 -27.153 49.707 0.429  0.661  -0.037 C5   A1CL1 8  
A1CL1 C7   C9  C 0 1 N N N N N N -24.546 -25.818 48.511 2.124  -1.076 -0.005 C7   A1CL1 9  
A1CL1 C8   C10 C 0 1 N N N N N N -25.551 -24.765 48.924 3.631  -1.190 -0.066 C8   A1CL1 10 
A1CL1 C9   C11 C 0 1 N N N N N N -25.751 -24.965 50.419 4.133  0.241  0.235  C9   A1CL1 11 
A1CL1 N6   N1  N 0 1 N N N N N N -24.002 -26.341 49.640 1.755  0.215  -0.075 N6   A1CL1 12 
A1CL1 O1   O1  O 0 1 N N N N N N -19.956 -30.320 47.688 -4.319 -0.341 0.030  O1   A1CL1 13 
A1CL1 O11  O2  O 0 1 N N N N N N -24.259 -26.144 47.369 1.359  -2.012 0.093  O11  A1CL1 14 
A1CL1 O15  O3  O 0 1 N N N N N N -21.386 -29.203 46.391 -2.812 -1.969 -0.046 O15  A1CL1 15 
A1CL1 H10A H1  H 0 0 N N N N N N -24.071 -25.581 51.630 2.814  1.959  0.461  H10A A1CL1 16 
A1CL1 H10B H2  H 0 0 N N N N N N -25.254 -26.885 51.277 3.040  1.425  -1.231 H10B A1CL1 17 
A1CL1 H12  H3  H 0 1 N N N N N N -22.552 -26.912 51.835 0.966  2.735  0.018  H12  A1CL1 18 
A1CL1 H13  H4  H 0 1 N N N N N N -20.568 -28.392 51.959 -1.361 3.527  0.085  H13  A1CL1 19 
A1CL1 H14  H5  H 0 1 N N N N N N -19.704 -29.442 49.921 -3.217 1.916  0.075  H14  A1CL1 20 
A1CL1 H4   H6  H 0 1 N N N N N N -22.779 -27.582 47.603 -0.400 -1.315 -0.073 H4   A1CL1 21 
A1CL1 H8A  H7  H 0 1 N N N N N N -25.160 -23.758 48.719 3.992  -1.888 0.690  H8A  A1CL1 22 
A1CL1 H8B  H8  H 0 1 N N N N N N -26.500 -24.906 48.386 3.950  -1.505 -1.060 H8B  A1CL1 23 
A1CL1 H9A  H9  H 0 1 N N N N N N -25.582 -24.018 50.952 5.013  0.480  -0.362 H9A  A1CL1 24 
A1CL1 H9B  H10 H 0 1 N N N N N N -26.773 -25.320 50.618 4.339  0.367  1.298  H9B  A1CL1 25 
A1CL1 H1   H11 H 0 1 N N N N N N -19.802 -30.810 46.889 -5.014 -1.013 0.023  H1   A1CL1 26 
# 
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 
A1CL1 O1  C2   SING N N 1  
A1CL1 C2  C3   SING N N 2  
A1CL1 C3  C4   DOUB Y N 3  
A1CL1 C4  C5   SING Y N 4  
A1CL1 C5  N6   SING N N 5  
A1CL1 N6  C7   SING N N 6  
A1CL1 C7  C8   SING N N 7  
A1CL1 C8  C9   SING N N 8  
A1CL1 C9  C10  SING N N 9  
A1CL1 C7  O11  DOUB N N 10 
A1CL1 C5  C12  DOUB Y N 11 
A1CL1 C12 C13  SING Y N 12 
A1CL1 C13 C14  DOUB Y N 13 
A1CL1 C2  O15  DOUB N N 14 
A1CL1 C14 C3   SING Y N 15 
A1CL1 C10 N6   SING N N 16 
A1CL1 C10 H10A SING N N 17 
A1CL1 C10 H10B SING N N 18 
A1CL1 C12 H12  SING N N 19 
A1CL1 C13 H13  SING N N 20 
A1CL1 C14 H14  SING N N 21 
A1CL1 C4  H4   SING N N 22 
A1CL1 C8  H8A  SING N N 23 
A1CL1 C8  H8B  SING N N 24 
A1CL1 C9  H9A  SING N N 25 
A1CL1 C9  H9B  SING N N 26 
A1CL1 O1  H1   SING N N 27 
# 
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 
A1CL1 SMILES           ACDLabs              14.52   "O=C(O)c1cccc(c1)N1CCCC1=O"                                                                
A1CL1 InChI            InChI                1.06    "InChI=1S/C11H11NO3/c13-10-5-2-6-12(10)9-4-1-3-8(7-9)11(14)15/h1,3-4,7H,2,5-6H2,(H,14,15)" 
A1CL1 InChIKey         InChI                1.06    QESXXFDZRITHKE-UHFFFAOYSA-N                                                                
A1CL1 SMILES_CANONICAL CACTVS               3.385   "OC(=O)c1cccc(c1)N2CCCC2=O"                                                                
A1CL1 SMILES           CACTVS               3.385   "OC(=O)c1cccc(c1)N2CCCC2=O"                                                                
A1CL1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)N2CCCC2=O)C(=O)O"                                                              
A1CL1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)N2CCCC2=O)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 
A1CL1 "SYSTEMATIC NAME" ACDLabs              14.52   "3-(2-oxopyrrolidin-1-yl)benzoic acid"           
A1CL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(2-oxidanylidenepyrrolidin-1-yl)benzoic 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 
A1CL1 "Create component" 2025-08-05 RCSB 
A1CL1 "Initial release"  2025-11-26 RCSB 
# 
