data_A1B0O
# 
_chem_comp.id                                    A1B0O 
_chem_comp.name                                  "(3S)-3-(2-fluoro-3-methylphenoxy)-1-methylpyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 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                     2025-03-13 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        223.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B0O 
_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        7I2L 
_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 
A1B0O C4  C1  C 0 1 Y N N N N N -7.045  -71.311 -19.625 0.926  -0.066 0.278  C4  A1B0O 1  
A1B0O C5  C2  C 0 1 Y N N N N N -6.960  -72.054 -18.455 0.968  1.263  0.673  C5  A1B0O 2  
A1B0O C6  C3  C 0 1 Y N N N N N -8.118  -72.508 -17.840 2.157  1.964  0.610  C6  A1B0O 3  
A1B0O C7  C4  C 0 1 Y N N N N N -9.361  -72.231 -18.385 3.305  1.342  0.154  C7  A1B0O 4  
A1B0O C8  C5  C 0 1 Y N N N N N -9.491  -71.486 -19.555 3.267  0.018  -0.240 C8  A1B0O 5  
A1B0O C10 C6  C 0 1 Y N N N N N -8.314  -71.047 -20.131 2.081  -0.691 -0.173 C10 A1B0O 6  
A1B0O N   N1  N 0 1 N N N N N N -3.366  -69.038 -20.442 -3.250 -0.004 -0.455 N   A1B0O 7  
A1B0O C   C7  C 0 1 N N N N N N -2.552  -68.130 -21.240 -4.231 0.454  -1.442 C   A1B0O 8  
A1B0O O   O1  O 0 1 N N N N N N -5.988  -70.804 -20.348 -0.243 -0.757 0.339  O   A1B0O 9  
A1B0O C1  C8  C 0 1 N N N N N N -3.881  -68.631 -19.144 -3.353 -1.264 0.292  C1  A1B0O 10 
A1B0O C11 C9  C 0 1 N N N N N N -3.681  -70.281 -20.822 -2.138 0.672  -0.120 C11 A1B0O 11 
A1B0O C2  C10 C 0 1 N N N N N N -4.483  -69.917 -18.591 -2.376 -1.120 1.479  C2  A1B0O 12 
A1B0O C3  C11 C 0 1 N N R N N N -4.659  -70.849 -19.795 -1.361 -0.091 0.930  C3  A1B0O 13 
A1B0O C9  C12 C 0 1 N N N N N N -10.857 -71.201 -20.125 4.520  -0.657 -0.736 C9  A1B0O 14 
A1B0O F   F1  F 0 1 N N N N N N -8.436  -70.295 -21.240 2.044  -1.985 -0.558 F   A1B0O 15 
A1B0O O1  O2  O 0 1 N N N N N N -3.254  -70.846 -21.810 -1.805 1.739  -0.591 O1  A1B0O 16 
A1B0O H8  H1  H 0 1 N N N N N N -5.995  -72.278 -18.025 0.072  1.750  1.028  H8  A1B0O 17 
A1B0O H9  H2  H 0 1 N N N N N N -8.050  -73.083 -16.928 2.190  2.999  0.917  H9  A1B0O 18 
A1B0O H10 H3  H 0 1 N N N N N N -10.248 -72.600 -17.892 4.233  1.893  0.105  H10 A1B0O 19 
A1B0O H   H4  H 0 1 N N N N N N -2.265  -68.624 -22.180 -4.996 1.050  -0.945 H   A1B0O 20 
A1B0O H1  H5  H 0 1 N N N N N N -3.130  -67.222 -21.465 -3.730 1.061  -2.196 H1  A1B0O 21 
A1B0O H2  H6  H 0 1 N N N N N N -1.647  -67.858 -20.677 -4.695 -0.408 -1.920 H2  A1B0O 22 
A1B0O H3  H7  H 0 1 N N N N N N -3.072  -68.263 -18.496 -4.371 -1.405 0.655  H3  A1B0O 23 
A1B0O H4  H8  H 0 1 N N N N N N -4.648  -67.850 -19.251 -3.058 -2.102 -0.340 H4  A1B0O 24 
A1B0O H5  H9  H 0 1 N N N N N N -3.806  -70.370 -17.852 -2.887 -0.732 2.360  H5  A1B0O 25 
A1B0O H6  H10 H 0 1 N N N N N N -5.456  -69.713 -18.120 -1.888 -2.069 1.700  H6  A1B0O 26 
A1B0O H7  H11 H 0 1 N N N N N N -4.371  -71.875 -19.524 -1.029 0.578  1.724  H7  A1B0O 27 
A1B0O H12 H12 H 0 1 N N N N N N -11.242 -70.260 -19.704 5.045  -1.111 0.104  H12 A1B0O 28 
A1B0O H13 H13 H 0 1 N N N N N N -10.786 -71.111 -21.219 4.256  -1.428 -1.459 H13 A1B0O 29 
A1B0O H11 H14 H 0 1 N N N N N N -11.540 -72.024 -19.868 5.166  0.081  -1.212 H11 A1B0O 30 
# 
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 
A1B0O C   N   SING N N 1  
A1B0O N   C1  SING N N 2  
A1B0O C1  C2  SING N N 3  
A1B0O C2  C3  SING N N 4  
A1B0O O   C3  SING N N 5  
A1B0O C4  O   SING N N 6  
A1B0O C4  C5  SING Y N 7  
A1B0O C5  C6  DOUB Y N 8  
A1B0O C6  C7  SING Y N 9  
A1B0O C7  C8  DOUB Y N 10 
A1B0O C9  C8  SING N N 11 
A1B0O C8  C10 SING Y N 12 
A1B0O C10 C4  DOUB Y N 13 
A1B0O F   C10 SING N N 14 
A1B0O C3  C11 SING N N 15 
A1B0O N   C11 SING N N 16 
A1B0O C11 O1  DOUB N N 17 
A1B0O C5  H8  SING N N 18 
A1B0O C6  H9  SING N N 19 
A1B0O C7  H10 SING N N 20 
A1B0O C   H   SING N N 21 
A1B0O C   H1  SING N N 22 
A1B0O C   H2  SING N N 23 
A1B0O C1  H3  SING N N 24 
A1B0O C1  H4  SING N N 25 
A1B0O C2  H5  SING N N 26 
A1B0O C2  H6  SING N N 27 
A1B0O C3  H7  SING N N 28 
A1B0O C9  H12 SING N N 29 
A1B0O C9  H13 SING N N 30 
A1B0O C9  H11 SING N N 31 
# 
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 
A1B0O SMILES           ACDLabs              14.52   "CN1CCC(Oc2cccc(C)c2F)C1=O"                                                             
A1B0O InChI            InChI                1.06    "InChI=1S/C12H14FNO2/c1-8-4-3-5-9(11(8)13)16-10-6-7-14(2)12(10)15/h3-5,10H,6-7H2,1-2H3" 
A1B0O InChIKey         InChI                1.06    ZGHOVIJLBUUPON-UHFFFAOYSA-N                                                             
A1B0O SMILES_CANONICAL CACTVS               3.385   "CN1CC[C@@H](Oc2cccc(C)c2F)C1=O"                                                        
A1B0O SMILES           CACTVS               3.385   "CN1CC[CH](Oc2cccc(C)c2F)C1=O"                                                          
A1B0O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1F)O[C@@H]2CCN(C2=O)C"                                                        
A1B0O SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1F)OC2CCN(C2=O)C"                                                             
# 
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 
A1B0O "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(2-fluoro-3-methylphenoxy)-1-methylpyrrolidin-2-one"         
A1B0O "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-(2-fluoranyl-3-methyl-phenoxy)-1-methyl-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 
A1B0O "Create component" 2025-03-13 RCSB 
A1B0O "Initial release"  2025-04-02 RCSB 
# 
