data_A1BB3
# 
_chem_comp.id                                    A1BB3 
_chem_comp.name                                  "(3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-03 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        208.232 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BB3 
_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        7HIC 
_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 
A1BB3 N1  N1  N 0 1 N N N N N N 6.000 25.698 -18.760 0.191  0.530  -0.229 N1  A1BB3 1  
A1BB3 C4  C1  C 0 1 N N N N N N 6.148 26.876 -18.082 1.134  0.233  0.682  C4  A1BB3 2  
A1BB3 C5  C2  C 0 1 Y N N N N N 6.666 24.468 -18.443 -1.181 0.318  -0.044 C5  A1BB3 3  
A1BB3 C6  C3  C 0 1 Y N N N N N 5.968 23.266 -18.466 -1.969 1.312  0.518  C6  A1BB3 4  
A1BB3 C7  C4  C 0 1 Y N N N N N 6.575 22.109 -17.999 -3.322 1.100  0.699  C7  A1BB3 5  
A1BB3 C8  C5  C 0 1 Y N N N N N 7.867 22.138 -17.510 -3.893 -0.101 0.321  C8  A1BB3 6  
A1BB3 C10 C6  C 0 1 Y N N N N N 7.969 24.464 -17.937 -1.758 -0.888 -0.429 C10 A1BB3 7  
A1BB3 N   N2  N 0 1 N N N N N N 6.846 28.374 -19.912 3.217  -0.596 -0.307 N   A1BB3 8  
A1BB3 C   C7  C 0 1 N N N N N N 7.454 29.646 -19.530 4.006  -1.188 0.781  C   A1BB3 9  
A1BB3 O   O1  O 0 1 N N N N N N 6.535 27.023 -16.938 0.919  -0.261 1.768  O   A1BB3 10 
A1BB3 C1  C8  C 0 1 N N S N N N 5.726 27.960 -19.063 2.502  0.602  0.153  C1  A1BB3 11 
A1BB3 C2  C9  C 0 1 N N N N N N 4.596 27.252 -19.822 2.207  1.546  -1.036 C2  A1BB3 12 
A1BB3 C3  C10 C 0 1 N N N N N N 5.088 25.811 -19.915 0.783  1.112  -1.439 C3  A1BB3 13 
A1BB3 C9  C11 C 0 1 Y N N N N N 8.578 23.325 -17.474 -3.112 -1.095 -0.240 C9  A1BB3 14 
A1BB3 F   F1  F 0 1 N N N N N N 8.653 25.630 -17.905 -0.996 -1.856 -0.982 F   A1BB3 15 
A1BB3 H9  H1  H 0 1 N N N N N N 4.958 23.233 -18.846 -1.525 2.251  0.814  H9  A1BB3 16 
A1BB3 H10 H2  H 0 1 N N N N N N 6.032 21.176 -18.018 -3.936 1.874  1.137  H10 A1BB3 17 
A1BB3 H11 H3  H 0 1 N N N N N N 8.326 21.228 -17.153 -4.951 -0.264 0.465  H11 A1BB3 18 
A1BB3 H3  H4  H 0 1 N N N N N N 6.513 28.456 -20.851 3.799  -0.386 -1.103 H3  A1BB3 19 
A1BB3 H   H6  H 0 1 N N N N N N 8.281 29.878 -20.217 4.736  -0.462 1.138  H   A1BB3 20 
A1BB3 H1  H7  H 0 1 N N N N N N 6.699 30.444 -19.583 3.343  -1.469 1.600  H1  A1BB3 21 
A1BB3 H2  H8  H 0 1 N N N N N N 7.840 29.574 -18.502 4.525  -2.074 0.414  H2  A1BB3 22 
A1BB3 H4  H9  H 0 1 N N N N N N 5.318 28.821 -18.513 3.084  1.120  0.916  H4  A1BB3 23 
A1BB3 H6  H10 H 0 1 N N N N N N 3.649 27.310 -19.265 2.218  2.589  -0.717 H6  A1BB3 24 
A1BB3 H5  H11 H 0 1 N N N N N N 4.460 27.688 -20.823 2.914  1.381  -1.849 H5  A1BB3 25 
A1BB3 H8  H12 H 0 1 N N N N N N 4.252 25.101 -19.830 0.827  0.361  -2.228 H8  A1BB3 26 
A1BB3 H7  H13 H 0 1 N N N N N N 5.623 25.636 -20.860 0.205  1.975  -1.770 H7  A1BB3 27 
A1BB3 H12 H14 H 0 1 N N N N N N 9.587 23.354 -17.091 -3.560 -2.033 -0.533 H12 A1BB3 28 
# 
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 
A1BB3 C   N   SING N N 1  
A1BB3 N   C1  SING N N 2  
A1BB3 C1  C2  SING N N 3  
A1BB3 C2  C3  SING N N 4  
A1BB3 C3  N1  SING N N 5  
A1BB3 C4  N1  SING N N 6  
A1BB3 C1  C4  SING N N 7  
A1BB3 O   C4  DOUB N N 8  
A1BB3 N1  C5  SING N N 9  
A1BB3 C5  C6  DOUB Y N 10 
A1BB3 C6  C7  SING Y N 11 
A1BB3 C7  C8  DOUB Y N 12 
A1BB3 C8  C9  SING Y N 13 
A1BB3 C9  C10 DOUB Y N 14 
A1BB3 C5  C10 SING Y N 15 
A1BB3 C10 F   SING N N 16 
A1BB3 C6  H9  SING N N 17 
A1BB3 C7  H10 SING N N 18 
A1BB3 C8  H11 SING N N 19 
A1BB3 N   H3  SING N N 20 
A1BB3 C   H   SING N N 21 
A1BB3 C   H1  SING N N 22 
A1BB3 C   H2  SING N N 23 
A1BB3 C1  H4  SING N N 24 
A1BB3 C2  H6  SING N N 25 
A1BB3 C2  H5  SING N N 26 
A1BB3 C3  H8  SING N N 27 
A1BB3 C3  H7  SING N N 28 
A1BB3 C9  H12 SING N N 29 
# 
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 
A1BB3 SMILES           ACDLabs              14.52   "Fc1ccccc1N1CCC(NC)C1=O"                                                             
A1BB3 InChI            InChI                1.06    "InChI=1S/C11H13FN2O/c1-13-9-6-7-14(11(9)15)10-5-3-2-4-8(10)12/h2-5,9,13H,6-7H2,1H3" 
A1BB3 InChIKey         InChI                1.06    LXSCPIWTZCIAIQ-UHFFFAOYSA-N                                                          
A1BB3 SMILES_CANONICAL CACTVS               3.385   "CN[C@H]1CCN(C1=O)c2ccccc2F"                                                         
A1BB3 SMILES           CACTVS               3.385   "CN[CH]1CCN(C1=O)c2ccccc2F"                                                          
A1BB3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN[C@H]1CCN(C1=O)c2ccccc2F"                                                         
A1BB3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNC1CCN(C1=O)c2ccccc2F"                                                             
# 
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 
A1BB3 "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one"    
A1BB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BB3 "Create component" 2024-10-03 RCSB 
A1BB3 "Initial release"  2024-10-16 RCSB 
# 
