data_A1BGQ
# 
_chem_comp.id                                    A1BGQ 
_chem_comp.name                                  "N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-(piperidin-1-yl)propan-2-yl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        365.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGQ 
_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        7HPA 
_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 
A1BGQ N1  N1  N 0 1 N N N N N N -6.801  3.879 -5.606  5.341  4.180  0.055  N1  A1BGQ 1  
A1BGQ N3  N2  N 0 1 N N N N N N -5.313  2.721 -12.528 -3.293 0.718  -0.495 N3  A1BGQ 2  
A1BGQ C4  C1  C 0 1 Y N N N N N -8.300  4.758 -9.816  2.183  1.260  -1.139 C4  A1BGQ 3  
A1BGQ C5  C2  C 0 1 Y N N N N N -8.057  3.541 -10.432 1.021  1.852  -0.680 C5  A1BGQ 4  
A1BGQ C6  C3  C 0 1 N N N N N N -8.651  3.226 -11.781 -0.314 1.415  -1.227 C6  A1BGQ 5  
A1BGQ C7  C4  C 0 1 N N S N N N -7.635  3.503 -12.901 -0.864 0.269  -0.375 C7  A1BGQ 6  
A1BGQ C8  C5  C 0 1 N N N N N N -7.612  4.215 -15.217 0.046  -1.832 0.458  C8  A1BGQ 7  
A1BGQ C10 C6  C 0 1 Y N N N N N -7.471  4.383 -17.710 0.968  -3.979 1.323  C10 A1BGQ 8  
A1BGQ C13 C7  C 0 1 Y N N N N N -10.118 3.650 -18.009 2.500  -4.292 -0.969 C13 A1BGQ 9  
A1BGQ C15 C8  C 0 1 N N N N N N -6.562  2.412 -12.935 -2.257 -0.074 -0.835 C15 A1BGQ 10 
A1BGQ C17 C9  C 0 1 N N N N N N -3.308  4.145 -12.116 -5.621 0.367  0.146  C17 A1BGQ 11 
A1BGQ C20 C10 C 0 1 N N N N N N -4.305  1.660 -12.397 -3.097 1.860  0.408  C20 A1BGQ 12 
A1BGQ C21 C11 C 0 1 Y N N N N N -7.108  2.708 -9.865  1.083  2.843  0.281  C21 A1BGQ 13 
A1BGQ C22 C12 C 0 1 Y N N N N N -6.462  3.052 -8.691  2.307  3.244  0.783  C22 A1BGQ 14 
A1BGQ C1  C13 C 0 1 N N N N N N -6.115  4.559 -6.713  4.803  3.086  0.875  C1  A1BGQ 15 
A1BGQ C2  C14 C 0 1 Y N N N N N -6.760  4.237 -8.040  3.469  2.653  0.324  C2  A1BGQ 16 
A1BGQ C3  C15 C 0 1 Y N N N N N -7.697  5.083 -8.613  3.407  1.657  -0.633 C3  A1BGQ 17 
A1BGQ N2  N3  N 0 1 N N N N N N -8.261  3.645 -14.195 0.001  -0.905 -0.519 N2  A1BGQ 18 
A1BGQ O1  O1  O 0 1 N N N N N N -6.555  4.825 -15.063 -0.630 -1.694 1.459  O1  A1BGQ 19 
A1BGQ C9  C16 C 0 1 Y N N N N N -8.228  4.089 -16.582 0.919  -3.016 0.313  C9  A1BGQ 20 
A1BGQ C11 C17 C 0 1 Y N N N N N -8.030  4.274 -18.971 1.784  -5.082 1.181  C11 A1BGQ 21 
A1BGQ C12 C18 C 0 1 Y N N N N N -9.351  3.915 -19.120 2.548  -5.239 0.038  C12 A1BGQ 22 
A1BGQ C14 C19 C 0 1 Y N N N N N -9.560  3.732 -16.746 1.696  -3.178 -0.835 C14 A1BGQ 23 
A1BGQ O2  O2  O 0 1 N N N N N N -6.853  1.273 -13.318 -2.447 -1.063 -1.510 O2  A1BGQ 24 
A1BGQ C16 C20 C 0 1 N N N N N N -4.826  4.071 -12.183 -4.639 0.460  -1.025 C16 A1BGQ 25 
A1BGQ C18 C21 C 0 1 N N N N N N -2.658  3.380 -13.262 -5.514 1.635  0.998  C18 A1BGQ 26 
A1BGQ C19 C22 C 0 1 N N N N N N -3.106  1.921 -13.295 -4.097 1.752  1.564  C19 A1BGQ 27 
A1BGQ H1  H1  H 0 1 N N N N N N -6.353  4.111 -4.743  6.236  4.488  0.405  H1  A1BGQ 28 
A1BGQ H2  H2  H 0 1 N N N N N N -7.756  4.173 -5.575  5.406  3.907  -0.914 H2  A1BGQ 29 
A1BGQ H6  H4  H 0 1 N N N N N N -8.971  5.465 -10.282 2.135  0.486  -1.890 H6  A1BGQ 30 
A1BGQ H8  H5  H 0 1 N N N N N N -8.939  2.165 -11.810 -1.009 2.254  -1.201 H8  A1BGQ 31 
A1BGQ H7  H6  H 0 1 N N N N N N -9.541  3.852 -11.938 -0.191 1.077  -2.256 H7  A1BGQ 32 
A1BGQ H9  H7  H 0 1 N N N N N N -7.131  4.449 -12.655 -0.891 0.575  0.671  H9  A1BGQ 33 
A1BGQ H11 H8  H 0 1 N N N N N N -6.443  4.697 -17.602 0.373  -3.857 2.216  H11 A1BGQ 34 
A1BGQ H14 H9  H 0 1 N N N N N N -11.157 3.378 -18.123 3.102  -4.418 -1.857 H14 A1BGQ 35 
A1BGQ H18 H10 H 0 1 N N N N N N -2.999  5.199 -12.170 -6.637 0.272  -0.237 H18 A1BGQ 36 
A1BGQ H19 H11 H 0 1 N N N N N N -2.971  3.713 -11.162 -5.380 -0.503 0.757  H19 A1BGQ 37 
A1BGQ H24 H12 H 0 1 N N N N N N -4.759  0.698 -12.677 -2.081 1.845  0.802  H24 A1BGQ 38 
A1BGQ H25 H13 H 0 1 N N N N N N -3.966  1.615 -11.351 -3.264 2.790  -0.136 H25 A1BGQ 39 
A1BGQ H26 H14 H 0 1 N N N N N N -6.867  1.772 -10.348 0.175  3.306  0.640  H26 A1BGQ 40 
A1BGQ H27 H15 H 0 1 N N N N N N -5.717  2.389 -8.278  2.355  4.019  1.533  H27 A1BGQ 41 
A1BGQ H3  H16 H 0 1 N N N N N N -6.159  5.646 -6.548  5.495  2.243  0.856  H3  A1BGQ 42 
A1BGQ H4  H17 H 0 1 N N N N N N -5.064  4.234 -6.737  4.678  3.429  1.902  H4  A1BGQ 43 
A1BGQ H5  H18 H 0 1 N N N N N N -7.959  6.005 -8.116  4.314  1.189  -0.985 H5  A1BGQ 44 
A1BGQ H10 H19 H 0 1 N N N N N N -9.194  3.312 -14.329 0.541  -1.015 -1.317 H10 A1BGQ 45 
A1BGQ H12 H20 H 0 1 N N N N N N -7.426  4.472 -19.844 1.827  -5.825 1.964  H12 A1BGQ 46 
A1BGQ H13 H21 H 0 1 N N N N N N -9.784  3.842 -20.107 3.185  -6.104 -0.068 H13 A1BGQ 47 
A1BGQ H15 H22 H 0 1 N N N N N N -10.166 3.516 -15.879 1.659  -2.440 -1.622 H15 A1BGQ 48 
A1BGQ H16 H23 H 0 1 N N N N N N -5.180  4.779 -12.947 -4.934 1.275  -1.686 H16 A1BGQ 49 
A1BGQ H17 H24 H 0 1 N N N N N N -5.236  4.354 -11.202 -4.640 -0.480 -1.578 H17 A1BGQ 50 
A1BGQ H20 H25 H 0 1 N N N N N N -2.935  3.859 -14.213 -5.732 2.506  0.381  H20 A1BGQ 51 
A1BGQ H21 H26 H 0 1 N N N N N N -1.565  3.414 -13.139 -6.230 1.582  1.819  H21 A1BGQ 52 
A1BGQ H22 H27 H 0 1 N N N N N N -3.375  1.658 -14.329 -3.869 0.869  2.161  H22 A1BGQ 53 
A1BGQ H23 H28 H 0 1 N N N N N N -2.271  1.288 -12.961 -4.028 2.642  2.189  H23 A1BGQ 54 
# 
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 
A1BGQ N1  C1  SING N N 1  
A1BGQ C1  C2  SING N N 2  
A1BGQ C2  C3  DOUB Y N 3  
A1BGQ C3  C4  SING Y N 4  
A1BGQ C4  C5  DOUB Y N 5  
A1BGQ C5  C6  SING N N 6  
A1BGQ C6  C7  SING N N 7  
A1BGQ C7  N2  SING N N 8  
A1BGQ N2  C8  SING N N 9  
A1BGQ C8  O1  DOUB N N 10 
A1BGQ C8  C9  SING N N 11 
A1BGQ C9  C10 DOUB Y N 12 
A1BGQ C10 C11 SING Y N 13 
A1BGQ C11 C12 DOUB Y N 14 
A1BGQ C12 C13 SING Y N 15 
A1BGQ C13 C14 DOUB Y N 16 
A1BGQ C7  C15 SING N N 17 
A1BGQ C15 O2  DOUB N N 18 
A1BGQ C15 N3  SING N N 19 
A1BGQ N3  C16 SING N N 20 
A1BGQ C16 C17 SING N N 21 
A1BGQ C17 C18 SING N N 22 
A1BGQ C18 C19 SING N N 23 
A1BGQ C19 C20 SING N N 24 
A1BGQ C5  C21 SING Y N 25 
A1BGQ C21 C22 DOUB Y N 26 
A1BGQ C2  C22 SING Y N 27 
A1BGQ C9  C14 SING Y N 28 
A1BGQ N3  C20 SING N N 29 
A1BGQ N1  H1  SING N N 30 
A1BGQ N1  H2  SING N N 31 
A1BGQ C4  H6  SING N N 32 
A1BGQ C6  H8  SING N N 33 
A1BGQ C6  H7  SING N N 34 
A1BGQ C7  H9  SING N N 35 
A1BGQ C10 H11 SING N N 36 
A1BGQ C13 H14 SING N N 37 
A1BGQ C17 H18 SING N N 38 
A1BGQ C17 H19 SING N N 39 
A1BGQ C20 H24 SING N N 40 
A1BGQ C20 H25 SING N N 41 
A1BGQ C21 H26 SING N N 42 
A1BGQ C22 H27 SING N N 43 
A1BGQ C1  H3  SING N N 44 
A1BGQ C1  H4  SING N N 45 
A1BGQ C3  H5  SING N N 46 
A1BGQ N2  H10 SING N N 47 
A1BGQ C11 H12 SING N N 48 
A1BGQ C12 H13 SING N N 49 
A1BGQ C14 H15 SING N N 50 
A1BGQ C16 H16 SING N N 51 
A1BGQ C16 H17 SING N N 52 
A1BGQ C18 H20 SING N N 53 
A1BGQ C18 H21 SING N N 54 
A1BGQ C19 H22 SING N N 55 
A1BGQ C19 H23 SING N N 56 
# 
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 
A1BGQ SMILES           ACDLabs              14.52   "O=C(C(Cc1ccc(CN)cc1)NC(=O)c1ccccc1)N1CCCCC1"                                                                                                                 
A1BGQ InChI            InChI                1.06    "InChI=1S/C22H27N3O2/c23-16-18-11-9-17(10-12-18)15-20(22(27)25-13-5-2-6-14-25)24-21(26)19-7-3-1-4-8-19/h1,3-4,7-12,20H,2,5-6,13-16,23H2,(H,24,26)/t20-/m0/s1" 
A1BGQ InChIKey         InChI                1.06    ZEXKKFHGSAYAJI-FQEVSTJZSA-N                                                                                                                                   
A1BGQ SMILES_CANONICAL CACTVS               3.385   "NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N3CCCCC3)cc1"                                                                                                             
A1BGQ SMILES           CACTVS               3.385   "NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N3CCCCC3)cc1"                                                                                                              
A1BGQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)CN)C(=O)N3CCCCC3"                                                                                                          
A1BGQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(=O)NC(Cc2ccc(cc2)CN)C(=O)N3CCCCC3"                                                                                                               
# 
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 
A1BGQ "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-(piperidin-1-yl)propan-2-yl]benzamide"                
A1BGQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2~{S})-3-[4-(aminomethyl)phenyl]-1-oxidanylidene-1-piperidin-1-yl-propan-2-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BGQ "Create component" 2024-11-11 RCSB 
A1BGQ "Initial release"  2025-02-26 RCSB 
# 
