data_A1AQD
# 
_chem_comp.id                                    A1AQD 
_chem_comp.name                                  "methyl (3S)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 F N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        237.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQD 
_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        7H7U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AQD C4  C1  C 0 1 Y N N N N N 35.894 42.169 10.354 0.777  0.638  -0.845 C4  A1AQD 1  
A1AQD C5  C2  C 0 1 Y N N N N N 36.513 42.943 11.326 1.491  -0.524 -1.073 C5  A1AQD 2  
A1AQD C6  C3  C 0 1 Y N N N N N 37.249 42.361 12.344 2.774  -0.656 -0.575 C6  A1AQD 3  
A1AQD C7  C4  C 0 1 Y N N N N N 37.336 40.996 12.378 3.343  0.376  0.152  C7  A1AQD 4  
A1AQD C8  C5  C 0 1 Y N N N N N 36.737 40.192 11.452 2.626  1.538  0.380  C8  A1AQD 5  
A1AQD C10 C6  C 0 1 N N N N N N 32.931 42.947 10.495 -1.555 1.118  0.938  C10 A1AQD 6  
A1AQD N   N1  N 0 1 N N N N N N 32.877 44.400 10.546 -2.963 1.209  1.403  N   A1AQD 7  
A1AQD C   C7  C 0 1 N N N N N N 33.156 41.307 8.582  -1.346 -1.184 -0.026 C   A1AQD 8  
A1AQD O   O1  O 0 1 N N N N N N 32.526 41.159 7.574  -2.208 -2.014 -0.190 O   A1AQD 9  
A1AQD C1  C8  C 0 1 N N N N N N 32.658 39.142 9.384  0.055  -2.959 0.726  C1  A1AQD 10 
A1AQD C11 C9  C 0 1 N N N N N N 32.371 44.778 9.221  -3.749 1.372  0.153  C11 A1AQD 11 
A1AQD C12 C10 C 0 1 N N N N N N 33.056 43.809 8.252  -3.067 0.430  -0.862 C12 A1AQD 12 
A1AQD C2  C11 C 0 1 N N S N N N 33.609 42.662 9.137  -1.623 0.263  -0.345 C2  A1AQD 13 
A1AQD C3  C12 C 0 1 N N N N N N 35.160 42.816 9.204  -0.624 0.778  -1.383 C3  A1AQD 14 
A1AQD C9  C13 C 0 1 Y N N N N N 36.023 40.789 10.432 1.344  1.668  -0.119 C9  A1AQD 15 
A1AQD F   F1  F 0 1 N N N N N N 38.045 40.413 13.377 4.596  0.248  0.640  F   A1AQD 16 
A1AQD O1  O2  O 0 1 N N N N N N 33.539 40.291 9.354  -0.141 -1.549 0.440  O1  A1AQD 17 
A1AQD H5  H1  H 0 1 N N N N N N 36.419 44.018 11.287 1.047  -1.328 -1.640 H5  A1AQD 18 
A1AQD H6  H2  H 0 1 N N N N N N 37.741 42.967 13.090 3.331  -1.563 -0.753 H6  A1AQD 19 
A1AQD H7  H3  H 0 1 N N N N N N 36.819 39.117 11.515 3.069  2.344  0.947  H7  A1AQD 20 
A1AQD H10 H4  H 0 1 N N N N N N 31.920 42.514 10.529 -1.163 2.110  0.714  H10 A1AQD 21 
A1AQD H9  H5  H 0 1 N N N N N N 33.530 42.546 11.326 -0.937 0.628  1.691  H9  A1AQD 22 
A1AQD H16 H6  H 0 1 N N N N N N 32.255 44.708 11.266 -3.237 0.372  1.895  H16 A1AQD 23 
A1AQD H2  H8  H 0 1 N N N N N N 33.078 38.375 10.051 -0.662 -3.280 1.482  H2  A1AQD 24 
A1AQD H   H9  H 0 1 N N N N N N 31.669 39.448 9.755  -0.095 -3.539 -0.185 H   A1AQD 25 
A1AQD H1  H10 H 0 1 N N N N N N 32.558 38.730 8.369  1.068  -3.118 1.095  H1  A1AQD 26 
A1AQD H13 H11 H 0 1 N N N N N N 31.278 44.663 9.176  -4.785 1.072  0.313  H13 A1AQD 27 
A1AQD H12 H12 H 0 1 N N N N N N 32.641 45.818 8.985  -3.701 2.404  -0.195 H12 A1AQD 28 
A1AQD H15 H13 H 0 1 N N N N N N 32.331 43.417 7.523  -3.575 -0.534 -0.885 H15 A1AQD 29 
A1AQD H14 H14 H 0 1 N N N N N N 33.876 44.313 7.719  -3.064 0.881  -1.855 H14 A1AQD 30 
A1AQD H4  H15 H 0 1 N N N N N N 35.570 42.391 8.276  -0.828 1.827  -1.595 H4  A1AQD 31 
A1AQD H3  H16 H 0 1 N N N N N N 35.379 43.893 9.243  -0.721 0.197  -2.300 H3  A1AQD 32 
A1AQD H8  H17 H 0 1 N N N N N N 35.556 40.170 9.680  0.785  2.575  0.059  H8  A1AQD 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 
A1AQD O   C   DOUB N N 1  
A1AQD O1  C   SING N N 2  
A1AQD C1  O1  SING N N 3  
A1AQD C   C2  SING N N 4  
A1AQD C2  C3  SING N N 5  
A1AQD C3  C4  SING N N 6  
A1AQD C4  C5  DOUB Y N 7  
A1AQD C5  C6  SING Y N 8  
A1AQD C6  C7  DOUB Y N 9  
A1AQD C7  F   SING N N 10 
A1AQD C8  C7  SING Y N 11 
A1AQD C9  C8  DOUB Y N 12 
A1AQD C4  C9  SING Y N 13 
A1AQD C2  C10 SING N N 14 
A1AQD C10 N   SING N N 15 
A1AQD N   C11 SING N N 16 
A1AQD C11 C12 SING N N 17 
A1AQD C12 C2  SING N N 18 
A1AQD C5  H5  SING N N 19 
A1AQD C6  H6  SING N N 20 
A1AQD C8  H7  SING N N 21 
A1AQD C10 H10 SING N N 22 
A1AQD C10 H9  SING N N 23 
A1AQD N   H16 SING N N 24 
A1AQD C1  H2  SING N N 25 
A1AQD C1  H   SING N N 26 
A1AQD C1  H1  SING N N 27 
A1AQD C11 H13 SING N N 28 
A1AQD C11 H12 SING N N 29 
A1AQD C12 H15 SING N N 30 
A1AQD C12 H14 SING N N 31 
A1AQD C3  H4  SING N N 32 
A1AQD C3  H3  SING N N 33 
A1AQD C9  H8  SING N N 34 
# 
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 
A1AQD SMILES           ACDLabs              12.01 "O=C(OC)C1(Cc2ccc(F)cc2)CCNC1"                                                                       
A1AQD InChI            InChI                1.06  "InChI=1S/C13H16FNO2/c1-17-12(16)13(6-7-15-9-13)8-10-2-4-11(14)5-3-10/h2-5,15H,6-9H2,1H3/t13-/m1/s1" 
A1AQD InChIKey         InChI                1.06  WYCCPDWBKLUXRN-CYBMUJFWSA-N                                                                          
A1AQD SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@]1(CCNC1)Cc2ccc(F)cc2"                                                                    
A1AQD SMILES           CACTVS               3.385 "COC(=O)[C]1(CCNC1)Cc2ccc(F)cc2"                                                                     
A1AQD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)[C@]1(CCNC1)Cc2ccc(cc2)F"                                                                    
A1AQD SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)C1(CCNC1)Cc2ccc(cc2)F"                                                                       
# 
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 
A1AQD "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (3S)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate"    
A1AQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (3~{S})-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQD "Create component" 2024-04-29 RCSB 
A1AQD "Initial release"  2024-05-29 RCSB 
# 
