data_A1BMN
# 
_chem_comp.id                                    A1BMN 
_chem_comp.name                                  "(3R)-3-(methylamino)-1-phenylpiperidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        204.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMN 
_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        7HS1 
_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 
A1BMN C10 C1  C 0 1 Y N N N N N -34.040 -33.564 14.028 1.380  0.211  -0.023 C10 A1BMN 1  
A1BMN C13 C2  C 0 1 Y N N N N N -35.573 -31.348 14.692 4.030  -0.586 -0.039 C13 A1BMN 2  
A1BMN C15 C3  C 0 1 Y N N N N N -34.577 -32.760 13.036 1.993  -0.144 -1.217 C15 A1BMN 3  
A1BMN C01 C4  C 0 1 N N N N N N -28.954 -36.939 13.630 -3.381 -2.204 0.286  C01 A1BMN 4  
A1BMN C03 C5  C 0 1 N N R N N N -31.236 -36.181 14.043 -2.364 -0.007 0.243  C03 A1BMN 5  
A1BMN C04 C6  C 0 1 N N N N N N -32.065 -37.246 13.334 -2.638 1.384  -0.336 C04 A1BMN 6  
A1BMN C05 C7  C 0 1 N N N N N N -32.824 -36.626 12.171 -1.648 2.373  0.291  C05 A1BMN 7  
A1BMN C06 C8  C 0 1 N N N N N N -33.828 -35.611 12.664 -0.241 2.037  -0.204 C06 A1BMN 8  
A1BMN C08 C9  C 0 1 N N N N N N -31.973 -34.869 14.233 -0.895 -0.312 0.165  C08 A1BMN 9  
A1BMN C11 C10 C 0 1 Y N N N N N -34.284 -33.249 15.357 2.100  0.165  1.164  C11 A1BMN 10 
A1BMN C12 C11 C 0 1 Y N N N N N -35.053 -32.146 15.681 3.422  -0.234 1.153  C12 A1BMN 11 
A1BMN C14 C12 C 0 1 Y N N N N N -35.315 -31.643 13.373 3.315  -0.541 -1.222 C14 A1BMN 12 
A1BMN N02 N1  N 0 1 N N N N N N -29.965 -35.922 13.354 -3.112 -1.010 -0.527 N02 A1BMN 13 
A1BMN N07 N2  N 0 1 N N N N N N -33.221 -34.708 13.672 0.042  0.620  -0.015 N07 A1BMN 14 
A1BMN O09 O1  O 0 1 N N N N N N -31.440 -33.986 14.894 -0.543 -1.468 0.271  O09 A1BMN 15 
A1BMN H1  H1  H 0 1 N N N N N N -36.181 -30.493 14.948 5.064  -0.897 -0.045 H1  A1BMN 16 
A1BMN H2  H2  H 0 1 N N N N N N -34.418 -33.007 11.997 1.435  -0.109 -2.142 H2  A1BMN 17 
A1BMN H3  H3  H 0 1 N N N N N N -28.028 -36.693 13.089 -3.935 -2.930 -0.308 H3  A1BMN 18 
A1BMN H4  H4  H 0 1 N N N N N N -28.750 -36.970 14.711 -2.437 -2.644 0.608  H4  A1BMN 19 
A1BMN H5  H5  H 0 1 N N N N N N -29.322 -37.921 13.298 -3.968 -1.924 1.160  H5  A1BMN 20 
A1BMN H6  H6  H 0 1 N N N N N N -31.001 -36.569 15.045 -2.685 -0.036 1.284  H6  A1BMN 21 
A1BMN H7  H7  H 0 1 N N N N N N -32.782 -37.683 14.045 -2.503 1.365  -1.417 H7  A1BMN 22 
A1BMN H8  H8  H 0 1 N N N N N N -31.398 -38.034 12.955 -3.658 1.685  -0.099 H8  A1BMN 23 
A1BMN H9  H9  H 0 1 N N N N N N -33.353 -37.419 11.622 -1.908 3.389  -0.008 H9  A1BMN 24 
A1BMN H10 H10 H 0 1 N N N N N N -32.109 -36.129 11.498 -1.684 2.288  1.377  H10 A1BMN 25 
A1BMN H11 H11 H 0 1 N N N N N N -34.182 -35.012 11.812 -0.163 2.282  -1.264 H11 A1BMN 26 
A1BMN H12 H12 H 0 1 N N N N N N -34.679 -36.139 13.120 0.488  2.627  0.353  H12 A1BMN 27 
A1BMN H13 H13 H 0 1 N N N N N N -33.872 -33.867 16.141 1.627  0.440  2.095  H13 A1BMN 28 
A1BMN H14 H14 H 0 1 N N N N N N -35.245 -31.911 16.717 3.983  -0.270 2.075  H14 A1BMN 29 
A1BMN H15 H15 H 0 1 N N N N N N -35.693 -30.996 12.595 3.792  -0.817 -2.151 H15 A1BMN 30 
A1BMN H16 H16 H 0 1 N N N N N N -29.615 -35.034 13.653 -2.624 -1.253 -1.376 H16 A1BMN 31 
# 
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 
A1BMN C05 C06 SING N N 1  
A1BMN C05 C04 SING N N 2  
A1BMN C06 N07 SING N N 3  
A1BMN C15 C14 DOUB Y N 4  
A1BMN C15 C10 SING Y N 5  
A1BMN C04 C03 SING N N 6  
A1BMN N02 C01 SING N N 7  
A1BMN N02 C03 SING N N 8  
A1BMN C14 C13 SING Y N 9  
A1BMN N07 C10 SING N N 10 
A1BMN N07 C08 SING N N 11 
A1BMN C10 C11 DOUB Y N 12 
A1BMN C03 C08 SING N N 13 
A1BMN C08 O09 DOUB N N 14 
A1BMN C13 C12 DOUB Y N 15 
A1BMN C11 C12 SING Y N 16 
A1BMN C13 H1  SING N N 17 
A1BMN C15 H2  SING N N 18 
A1BMN C01 H3  SING N N 19 
A1BMN C01 H4  SING N N 20 
A1BMN C01 H5  SING N N 21 
A1BMN C03 H6  SING N N 22 
A1BMN C04 H7  SING N N 23 
A1BMN C04 H8  SING N N 24 
A1BMN C05 H9  SING N N 25 
A1BMN C05 H10 SING N N 26 
A1BMN C06 H11 SING N N 27 
A1BMN C06 H12 SING N N 28 
A1BMN C11 H13 SING N N 29 
A1BMN C12 H14 SING N N 30 
A1BMN C14 H15 SING N N 31 
A1BMN N02 H16 SING N N 32 
# 
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 
A1BMN SMILES           ACDLabs              14.52   "O=C1C(CCCN1c1ccccc1)NC"                                                                               
A1BMN InChI            InChI                1.06    "InChI=1S/C12H16N2O/c1-13-11-8-5-9-14(12(11)15)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-/m1/s1" 
A1BMN InChIKey         InChI                1.06    PVGKKAFLCYRCCI-LLVKDONJSA-N                                                                            
A1BMN SMILES_CANONICAL CACTVS               3.385   "CN[C@@H]1CCCN(C1=O)c2ccccc2"                                                                          
A1BMN SMILES           CACTVS               3.385   "CN[CH]1CCCN(C1=O)c2ccccc2"                                                                            
A1BMN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN[C@@H]1CCCN(C1=O)c2ccccc2"                                                                          
A1BMN SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNC1CCCN(C1=O)c2ccccc2"                                                                               
# 
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 
A1BMN "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-3-(methylamino)-1-phenylpiperidin-2-one"     
A1BMN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-3-(methylamino)-1-phenyl-piperidin-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 
A1BMN "Create component" 2024-12-23 RCSB 
A1BMN "Initial release"  2025-08-13 RCSB 
# 
