data_A1BQQ
# 
_chem_comp.id                                    A1BQQ 
_chem_comp.name                                  "2-{(3R)-1-[(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        276.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQQ 
_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        7HX4 
_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 
A1BQQ N1  N1  N 0 1 N N N N N N 10.919 14.626 17.501 6.838  -0.455 -0.574 N1  A1BQQ 1  
A1BQQ C4  C1  C 0 1 Y N N N N N 6.155  11.099 25.845 -4.634 2.029  -0.316 C4  A1BQQ 2  
A1BQQ C5  C2  C 0 1 Y N N N N N 6.958  12.140 25.415 -3.353 1.875  0.182  C5  A1BQQ 3  
A1BQQ C6  C3  C 0 1 Y N N N N N 8.040  11.905 24.570 -2.852 0.610  0.424  C6  A1BQQ 4  
A1BQQ C7  C4  C 0 1 N N N N N N 9.011  13.007 24.224 -1.456 0.443  0.967  C7  A1BQQ 5  
A1BQQ C8  C5  C 0 1 N N N N N N 8.761  13.562 22.835 -0.498 0.213  -0.173 C8  A1BQQ 6  
A1BQQ C10 C6  C 0 1 N N N N N N 11.823 15.342 22.014 2.958  -0.172 1.196  C10 A1BQQ 7  
A1BQQ C13 C7  C 0 1 N N N N N N 10.862 15.646 18.338 5.640  0.034  -0.196 C13 A1BQQ 8  
A1BQQ O2  O1  O 0 1 N N N N N N 10.191 16.661 18.120 5.573  0.845  0.704  O2  A1BQQ 9  
A1BQQ C12 C8  C 0 1 N N N N N N 11.678 15.517 19.601 4.385  -0.427 -0.890 C12 A1BQQ 10 
A1BQQ C11 C9  C 0 1 N N S N N N 10.900 15.804 20.876 3.174  0.276  -0.274 C11 A1BQQ 11 
A1BQQ C9  C10 C 0 1 N N N N N N 10.902 14.843 23.105 1.444  0.043  1.404  C9  A1BQQ 12 
A1BQQ C14 C11 C 0 1 N N N N N N 9.645  14.924 21.017 1.858  -0.198 -0.940 C14 A1BQQ 13 
A1BQQ N   N2  N 0 1 N N N N N N 9.724  14.372 22.368 0.815  0.036  0.076  N   A1BQQ 14 
A1BQQ O1  O2  O 0 1 N N N N N N 7.736  13.335 22.208 -0.908 0.188  -1.314 O1  A1BQQ 15 
A1BQQ C1  C12 C 0 1 Y N N N N N 8.278  10.600 24.135 -3.635 -0.506 0.167  C1  A1BQQ 16 
A1BQQ O   O3  O 0 1 N N N N N N 9.287  10.472 23.210 -3.142 -1.751 0.399  O   A1BQQ 17 
A1BQQ C   C13 C 0 1 N N N N N N 9.759  9.163  22.898 -4.003 -2.854 0.105  C   A1BQQ 18 
A1BQQ C3  C14 C 0 1 Y N N N N N 6.420  9.817  25.438 -5.418 0.919  -0.567 C3  A1BQQ 19 
A1BQQ C2  C15 C 0 1 Y N N N N N 7.477  9.559  24.573 -4.920 -0.349 -0.332 C2  A1BQQ 20 
A1BQQ H17 H1  H 0 1 N N N N N N 10.404 14.653 16.644 7.646  -0.158 -0.127 H17 A1BQQ 21 
A1BQQ H16 H2  H 0 1 N N N N N N 11.477 13.827 17.724 6.891  -1.107 -1.290 H16 A1BQQ 22 
A1BQQ H6  H3  H 0 1 N N N N N N 5.320  11.296 26.501 -5.023 3.018  -0.505 H6  A1BQQ 23 
A1BQQ H7  H4  H 0 1 N N N N N N 6.743  13.148 25.739 -2.743 2.744  0.382  H7  A1BQQ 24 
A1BQQ H8  H5  H 0 1 N N N N N N 8.903  13.820 24.957 -1.167 1.344  1.509  H8  A1BQQ 25 
A1BQQ H9  H6  H 0 1 N N N N N N 10.035 12.607 24.269 -1.429 -0.412 1.643  H9  A1BQQ 26 
A1BQQ H12 H7  H 0 1 N N N N N N 12.432 16.182 22.380 3.219  -1.223 1.320  H12 A1BQQ 27 
A1BQQ H13 H8  H 0 1 N N N N N N 12.483 14.533 21.669 3.536  0.451  1.878  H13 A1BQQ 28 
A1BQQ H14 H9  H 0 1 N N N N N N 12.518 16.224 19.543 4.446  -0.183 -1.951 H14 A1BQQ 29 
A1BQQ H15 H10 H 0 1 N N N N N N 12.067 14.489 19.658 4.278  -1.505 -0.770 H15 A1BQQ 30 
A1BQQ H   H11 H 0 1 N N N N N N 10.653 16.872 20.968 3.278  1.360  -0.340 H   A1BQQ 31 
A1BQQ H10 H12 H 0 1 N N N N N N 10.635 15.656 23.796 1.035  -0.764 2.012  H10 A1BQQ 32 
A1BQQ H11 H13 H 0 1 N N N N N N 11.368 14.021 23.668 1.270  1.001  1.895  H11 A1BQQ 33 
A1BQQ H18 H14 H 0 1 N N N N N N 8.733  15.528 20.898 1.653  0.389  -1.836 H18 A1BQQ 34 
A1BQQ H19 H15 H 0 1 N N N N N N 9.651  14.118 20.268 1.918  -1.258 -1.187 H19 A1BQQ 35 
A1BQQ H2  H16 H 0 1 N N N N N N 10.560 9.231  22.147 -3.488 -3.787 0.335  H2  A1BQQ 36 
A1BQQ H1  H17 H 0 1 N N N N N N 10.150 8.687  23.810 -4.907 -2.780 0.709  H1  A1BQQ 37 
A1BQQ H3  H18 H 0 1 N N N N N N 8.931  8.561  22.497 -4.268 -2.836 -0.951 H3  A1BQQ 38 
A1BQQ H5  H19 H 0 1 N N N N N N 5.804  9.003  25.791 -6.418 1.041  -0.956 H5  A1BQQ 39 
A1BQQ H4  H20 H 0 1 N N N N N N 7.673  8.549  24.243 -5.531 -1.216 -0.534 H4  A1BQQ 40 
# 
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 
A1BQQ C   O   SING N N 1  
A1BQQ O   C1  SING N N 2  
A1BQQ C1  C2  DOUB Y N 3  
A1BQQ C2  C3  SING Y N 4  
A1BQQ C3  C4  DOUB Y N 5  
A1BQQ C4  C5  SING Y N 6  
A1BQQ C5  C6  DOUB Y N 7  
A1BQQ C1  C6  SING Y N 8  
A1BQQ C6  C7  SING N N 9  
A1BQQ C7  C8  SING N N 10 
A1BQQ O1  C8  DOUB N N 11 
A1BQQ C8  N   SING N N 12 
A1BQQ N   C9  SING N N 13 
A1BQQ C9  C10 SING N N 14 
A1BQQ C10 C11 SING N N 15 
A1BQQ C11 C12 SING N N 16 
A1BQQ C12 C13 SING N N 17 
A1BQQ N1  C13 SING N N 18 
A1BQQ C13 O2  DOUB N N 19 
A1BQQ C14 C11 SING N N 20 
A1BQQ N   C14 SING N N 21 
A1BQQ N1  H17 SING N N 22 
A1BQQ N1  H16 SING N N 23 
A1BQQ C4  H6  SING N N 24 
A1BQQ C5  H7  SING N N 25 
A1BQQ C7  H8  SING N N 26 
A1BQQ C7  H9  SING N N 27 
A1BQQ C10 H12 SING N N 28 
A1BQQ C10 H13 SING N N 29 
A1BQQ C12 H14 SING N N 30 
A1BQQ C12 H15 SING N N 31 
A1BQQ C11 H   SING N N 32 
A1BQQ C9  H10 SING N N 33 
A1BQQ C9  H11 SING N N 34 
A1BQQ C14 H18 SING N N 35 
A1BQQ C14 H19 SING N N 36 
A1BQQ C   H2  SING N N 37 
A1BQQ C   H1  SING N N 38 
A1BQQ C   H3  SING N N 39 
A1BQQ C3  H5  SING N N 40 
A1BQQ C2  H4  SING N N 41 
# 
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 
A1BQQ SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CCC(CC(N)=O)C1"                                                                             
A1BQQ InChI            InChI                1.06    "InChI=1S/C15H20N2O3/c1-20-13-5-3-2-4-12(13)9-15(19)17-7-6-11(10-17)8-14(16)18/h2-5,11H,6-10H2,1H3,(H2,16,18)" 
A1BQQ InChIKey         InChI                1.06    MSPWRYALONZABD-UHFFFAOYSA-N                                                                                    
A1BQQ SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N2CC[C@H](C2)CC(N)=O"                                                                         
A1BQQ SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N2CC[CH](C2)CC(N)=O"                                                                          
A1BQQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CC[C@H](C2)CC(=O)N"                                                                         
A1BQQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccccc1CC(=O)N2CCC(C2)CC(=O)N"                                                                             
# 
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 
A1BQQ "SYSTEMATIC NAME" ACDLabs              14.52   "2-{(3R)-1-[(2-methoxyphenyl)acetyl]pyrrolidin-3-yl}acetamide"         
A1BQQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[(3~{S})-1-[2-(2-methoxyphenyl)ethanoyl]pyrrolidin-3-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BQQ "Create component" 2025-01-13 RCSB 
A1BQQ "Initial release"  2025-02-26 RCSB 
# 
