data_A1AQE
# 
_chem_comp.id                                    A1AQE 
_chem_comp.name                                  "methyl (3R)-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                     A1AQE 
_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 
A1AQE C4  C1  C 0 1 Y N N N N N 5.316 22.908 -19.503 0.714  -0.602 -0.824 C4  A1AQE 1  
A1AQE C5  C2  C 0 1 Y N N N N N 6.002 21.729 -19.759 1.267  -1.654 -0.118 C5  A1AQE 2  
A1AQE C6  C3  C 0 1 Y N N N N N 7.198 21.445 -19.126 2.565  -1.569 0.347  C6  A1AQE 3  
A1AQE C7  C4  C 0 1 Y N N N N N 7.692 22.359 -18.239 3.312  -0.428 0.107  C7  A1AQE 4  
A1AQE C8  C5  C 0 1 Y N N N N N 7.057 23.534 -17.955 2.758  0.625  -0.600 C8  A1AQE 5  
A1AQE C10 C6  C 0 1 N N N N N N 2.549 24.201 -21.916 -1.586 -1.006 1.018  C10 A1AQE 6  
A1AQE N   N1  N 0 1 N N N N N N 2.441 23.906 -23.349 -2.699 -1.979 0.880  N   A1AQE 7  
A1AQE C   C7  C 0 1 N N N N N N 4.769 25.294 -21.322 -1.324 1.289  0.051  C   A1AQE 8  
A1AQE O   O1  O 0 1 N N N N N N 5.742 25.588 -21.961 -2.161 2.148  -0.090 O   A1AQE 9  
A1AQE C1  C8  C 0 1 N N N N N N 4.779 27.426 -20.288 0.155  3.015  0.768  C1  A1AQE 10 
A1AQE C11 C9  C 0 1 N N N N N N 3.807 23.619 -23.845 -3.807 -1.185 0.289  C11 A1AQE 11 
A1AQE C12 C10 C 0 1 N N N N N N 4.577 23.132 -22.614 -3.119 -0.265 -0.742 C12 A1AQE 12 
A1AQE C2  C11 C 0 1 N N R N N N 4.010 23.979 -21.460 -1.658 -0.147 -0.262 C2  A1AQE 13 
A1AQE C3  C12 C 0 1 N N N N N N 3.970 23.172 -20.132 -0.704 -0.694 -1.326 C3  A1AQE 14 
A1AQE C9  C13 C 0 1 Y N N N N N 5.866 23.805 -18.600 1.460  0.538  -1.064 C9  A1AQE 15 
A1AQE F   F1  F 0 1 N N N N N N 8.860 22.090 -17.617 4.582  -0.343 0.562  F   A1AQE 16 
A1AQE O1  O2  O 0 1 N N N N N N 4.219 26.092 -20.405 -0.096 1.613  0.486  O1  A1AQE 17 
A1AQE H5  H1  H 0 1 N N N N N N 5.594 21.021 -20.465 0.683  -2.544 0.069  H5  A1AQE 18 
A1AQE H6  H2  H 0 1 N N N N N N 7.727 20.525 -19.327 2.997  -2.391 0.899  H6  A1AQE 19 
A1AQE H7  H3  H 0 1 N N N N N N 7.475 24.233 -17.245 3.340  1.515  -0.788 H7  A1AQE 20 
A1AQE H10 H4  H 0 1 N N N N N N 1.882 23.533 -21.352 -1.732 -0.384 1.902  H10 A1AQE 21 
A1AQE H9  H5  H 0 1 N N N N N N 2.261 25.247 -21.733 -0.630 -1.527 1.075  H9  A1AQE 22 
A1AQE H16 H6  H 0 1 N N N N N N 1.851 23.111 -23.491 -2.439 -2.743 0.273  H16 A1AQE 23 
A1AQE H   H8  H 0 1 N N N N N N 4.244 27.981 -19.504 0.001  3.601  -0.138 H   A1AQE 24 
A1AQE H2  H9  H 0 1 N N N N N N 5.844 27.354 -20.024 -0.531 3.358  1.543  H2  A1AQE 25 
A1AQE H1  H10 H 0 1 N N N N N N 4.674 27.953 -21.248 1.182  3.138  1.111  H1  A1AQE 26 
A1AQE H13 H11 H 0 1 N N N N N N 3.782 22.839 -24.620 -4.524 -1.841 -0.205 H13 A1AQE 27 
A1AQE H12 H12 H 0 1 N N N N N N 4.269 24.529 -24.256 -4.301 -0.591 1.059  H12 A1AQE 28 
A1AQE H15 H13 H 0 1 N N N N N N 4.396 22.061 -22.438 -3.157 -0.714 -1.734 H15 A1AQE 29 
A1AQE H14 H14 H 0 1 N N N N N N 5.656 23.307 -22.734 -3.595 0.716  -0.751 H14 A1AQE 30 
A1AQE H3  H15 H 0 1 N N N N N N 3.361 23.735 -19.409 -0.804 -0.108 -2.240 H3  A1AQE 31 
A1AQE H4  H16 H 0 1 N N N N N N 3.493 22.202 -20.337 -0.949 -1.735 -1.533 H4  A1AQE 32 
A1AQE H8  H17 H 0 1 N N N N N N 5.353 24.734 -18.397 1.027  1.359  -1.616 H8  A1AQE 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 
A1AQE O   C   DOUB N N 1  
A1AQE O1  C   SING N N 2  
A1AQE C1  O1  SING N N 3  
A1AQE C   C2  SING N N 4  
A1AQE C2  C3  SING N N 5  
A1AQE C3  C4  SING N N 6  
A1AQE C4  C5  DOUB Y N 7  
A1AQE C5  C6  SING Y N 8  
A1AQE C6  C7  DOUB Y N 9  
A1AQE C7  F   SING N N 10 
A1AQE C8  C7  SING Y N 11 
A1AQE C9  C8  DOUB Y N 12 
A1AQE C4  C9  SING Y N 13 
A1AQE C2  C10 SING N N 14 
A1AQE C10 N   SING N N 15 
A1AQE N   C11 SING N N 16 
A1AQE C11 C12 SING N N 17 
A1AQE C12 C2  SING N N 18 
A1AQE C5  H5  SING N N 19 
A1AQE C6  H6  SING N N 20 
A1AQE C8  H7  SING N N 21 
A1AQE C10 H10 SING N N 22 
A1AQE C10 H9  SING N N 23 
A1AQE N   H16 SING N N 24 
A1AQE C1  H   SING N N 25 
A1AQE C1  H2  SING N N 26 
A1AQE C1  H1  SING N N 27 
A1AQE C11 H13 SING N N 28 
A1AQE C11 H12 SING N N 29 
A1AQE C12 H15 SING N N 30 
A1AQE C12 H14 SING N N 31 
A1AQE C3  H3  SING N N 32 
A1AQE C3  H4  SING N N 33 
A1AQE 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 
A1AQE SMILES           ACDLabs              12.01 "O=C(OC)C1(Cc2ccc(F)cc2)CCNC1"                                                                       
A1AQE 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-/m0/s1" 
A1AQE InChIKey         InChI                1.06  WYCCPDWBKLUXRN-ZDUSSCGKSA-N                                                                          
A1AQE SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@@]1(CCNC1)Cc2ccc(F)cc2"                                                                   
A1AQE SMILES           CACTVS               3.385 "COC(=O)[C]1(CCNC1)Cc2ccc(F)cc2"                                                                     
A1AQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)[C@@]1(CCNC1)Cc2ccc(cc2)F"                                                                   
A1AQE 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 
A1AQE "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (3R)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate"    
A1AQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (3~{R})-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 
A1AQE "Create component" 2024-04-29 RCSB 
A1AQE "Initial release"  2024-05-29 RCSB 
# 
