data_A1BR2
# 
_chem_comp.id                                    A1BR2 
_chem_comp.name                                  "(3S)-1-(diphenylacetyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        322.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BR2 
_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        7HWR 
_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 
A1BR2 N1  N1  N 0 1 N N N N N N 9.804  14.524 22.294 1.167  0.049  -0.007 N1  A1BR2 1  
A1BR2 C4  C1  C 0 1 N N N N N N 10.806 15.294 23.049 1.257  1.301  0.757  C4  A1BR2 2  
A1BR2 C5  C2  C 0 1 N N N N N N 9.102  13.461 22.750 0.006  -0.633 -0.074 C5  A1BR2 3  
A1BR2 C6  C3  C 0 1 N N N N N N 9.464  12.922 24.137 -1.216 -0.112 0.638  C6  A1BR2 4  
A1BR2 C7  C4  C 0 1 Y N N N N N 8.715  13.664 25.240 -1.564 1.254  0.105  C7  A1BR2 5  
A1BR2 C8  C5  C 0 1 Y N N N N N 7.337  13.812 25.204 -1.810 2.296  0.981  C8  A1BR2 6  
A1BR2 C10 C6  C 0 1 Y N N N N N 7.380  15.094 27.221 -2.202 3.760  -0.872 C10 A1BR2 7  
A1BR2 C13 C7  C 0 1 Y N N N N N 9.390  11.399 24.134 -2.371 -1.051 0.406  C13 A1BR2 8  
A1BR2 C15 C8  C 0 1 Y N N N N N 8.356  9.327  24.791 -4.102 -2.462 1.269  C15 A1BR2 9  
A1BR2 C17 C9  C 0 1 Y N N N N N 10.160 9.296  23.239 -3.816 -2.229 -1.097 C17 A1BR2 10 
A1BR2 O1  O1  O 0 1 N N N N N N 8.243  12.918 22.074 -0.056 -1.665 -0.708 O1  A1BR2 11 
A1BR2 C3  C10 C 0 1 N N N N N N 12.173 15.194 22.390 2.416  1.189  1.752  C3  A1BR2 12 
A1BR2 C2  C11 C 0 1 N N N N N N 12.088 15.572 20.910 3.696  0.819  0.998  C2  A1BR2 13 
A1BR2 C19 C12 C 0 1 N N N N N N 9.671  14.975 20.908 2.365  -0.443 -0.701 C19 A1BR2 14 
A1BR2 C1  C13 C 0 1 N N S N N N 11.000 14.762 20.179 3.513  -0.538 0.315  C1  A1BR2 15 
A1BR2 C   C14 C 0 1 N N N N N N 10.839 15.233 18.745 4.785  -0.916 -0.400 C   A1BR2 16 
A1BR2 O   O2  O 0 1 N N N N N N 10.514 16.394 18.491 4.775  -1.098 -1.599 O   A1BR2 17 
A1BR2 N   N2  N 0 1 N N N N N N 11.039 14.316 17.810 5.932  -1.053 0.293  N   A1BR2 18 
A1BR2 C18 C15 C 0 1 Y N N N N N 10.256 10.672 23.324 -2.757 -1.367 -0.883 C18 A1BR2 19 
A1BR2 C16 C16 C 0 1 Y N N N N N 9.212  8.625  23.968 -4.491 -2.774 -0.020 C16 A1BR2 20 
A1BR2 C14 C17 C 0 1 Y N N N N N 8.441  10.707 24.872 -3.042 -1.601 1.482  C14 A1BR2 21 
A1BR2 C12 C18 C 0 1 Y N N N N N 9.415  14.263 26.276 -1.632 1.467  -1.259 C12 A1BR2 22 
A1BR2 C11 C19 C 0 1 Y N N N N N 8.752  14.965 27.264 -1.951 2.720  -1.748 C11 A1BR2 23 
A1BR2 C9  C20 C 0 1 Y N N N N N 6.675  14.526 26.188 -2.129 3.549  0.492  C9  A1BR2 24 
A1BR2 H7  H1  H 0 1 N N N N N N 10.869 14.897 24.073 1.439  2.132  0.076  H7  A1BR2 25 
A1BR2 H8  H2  H 0 1 N N N N N N 10.499 16.350 23.083 0.324  1.467  1.297  H8  A1BR2 26 
A1BR2 H9  H3  H 0 1 N N N N N N 10.526 13.168 24.282 -1.012 -0.044 1.707  H9  A1BR2 27 
A1BR2 H10 H4  H 0 1 N N N N N N 6.773  13.365 24.399 -1.753 2.130  2.046  H10 A1BR2 28 
A1BR2 H12 H5  H 0 1 N N N N N N 6.862  15.639 27.996 -2.451 4.739  -1.254 H12 A1BR2 29 
A1BR2 H16 H6  H 0 1 N N N N N N 7.617  8.798  25.374 -4.630 -2.888 2.110  H16 A1BR2 30 
A1BR2 H18 H7  H 0 1 N N N N N N 10.833 8.748  22.597 -4.117 -2.476 -2.104 H18 A1BR2 31 
A1BR2 H6  H8  H 0 1 N N N N N N 12.542 14.162 22.478 2.555  2.144  2.258  H6  A1BR2 32 
A1BR2 H5  H9  H 0 1 N N N N N N 12.870 15.877 22.898 2.191  0.417  2.488  H5  A1BR2 33 
A1BR2 H4  H10 H 0 1 N N N N N N 13.060 15.374 20.435 3.907  1.579  0.246  H4  A1BR2 34 
A1BR2 H3  H11 H 0 1 N N N N N N 11.851 16.643 20.828 4.528  0.763  1.701  H3  A1BR2 35 
A1BR2 H21 H12 H 0 1 N N N N N N 8.880  14.397 20.407 2.164  -1.429 -1.121 H21 A1BR2 36 
A1BR2 H20 H13 H 0 1 N N N N N N 9.410  16.043 20.892 2.633  0.248  -1.500 H20 A1BR2 37 
A1BR2 H   H14 H 0 1 N N N N N N 11.264 13.694 20.194 3.278  -1.294 1.064  H   A1BR2 38 
A1BR2 H1  H15 H 0 1 N N N N N N 10.927 14.553 16.845 5.940  -0.908 1.252  H1  A1BR2 39 
A1BR2 H2  H16 H 0 1 N N N N N N 11.302 13.387 18.069 6.751  -1.297 -0.167 H2  A1BR2 40 
A1BR2 H19 H17 H 0 1 N N N N N N 11.013 11.190 22.754 -2.230 -0.941 -1.724 H19 A1BR2 41 
A1BR2 H17 H18 H 0 1 N N N N N N 9.136  7.550  23.898 -5.323 -3.443 -0.187 H17 A1BR2 42 
A1BR2 H15 H19 H 0 1 N N N N N N 7.763  11.249 25.515 -2.738 -1.357 2.490  H15 A1BR2 43 
A1BR2 H14 H20 H 0 1 N N N N N N 10.491 14.180 26.311 -1.436 0.655  -1.943 H14 A1BR2 44 
A1BR2 H13 H21 H 0 1 N N N N N N 9.310  15.414 28.072 -2.008 2.886  -2.813 H13 A1BR2 45 
A1BR2 H11 H22 H 0 1 N N N N N N 5.602  14.637 26.143 -2.321 4.362  1.176  H11 A1BR2 46 
# 
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 
A1BR2 N   C   SING N N 1  
A1BR2 O   C   DOUB N N 2  
A1BR2 C   C1  SING N N 3  
A1BR2 C1  C2  SING N N 4  
A1BR2 C2  C3  SING N N 5  
A1BR2 C3  C4  SING N N 6  
A1BR2 C4  N1  SING N N 7  
A1BR2 N1  C5  SING N N 8  
A1BR2 C5  O1  DOUB N N 9  
A1BR2 C6  C5  SING N N 10 
A1BR2 C7  C6  SING N N 11 
A1BR2 C7  C8  DOUB Y N 12 
A1BR2 C8  C9  SING Y N 13 
A1BR2 C9  C10 DOUB Y N 14 
A1BR2 C10 C11 SING Y N 15 
A1BR2 C11 C12 DOUB Y N 16 
A1BR2 C12 C7  SING Y N 17 
A1BR2 C13 C6  SING N N 18 
A1BR2 C13 C14 DOUB Y N 19 
A1BR2 C14 C15 SING Y N 20 
A1BR2 C15 C16 DOUB Y N 21 
A1BR2 C16 C17 SING Y N 22 
A1BR2 C17 C18 DOUB Y N 23 
A1BR2 C18 C13 SING Y N 24 
A1BR2 C19 N1  SING N N 25 
A1BR2 C1  C19 SING N N 26 
A1BR2 C4  H7  SING N N 27 
A1BR2 C4  H8  SING N N 28 
A1BR2 C6  H9  SING N N 29 
A1BR2 C8  H10 SING N N 30 
A1BR2 C10 H12 SING N N 31 
A1BR2 C15 H16 SING N N 32 
A1BR2 C17 H18 SING N N 33 
A1BR2 C3  H6  SING N N 34 
A1BR2 C3  H5  SING N N 35 
A1BR2 C2  H4  SING N N 36 
A1BR2 C2  H3  SING N N 37 
A1BR2 C19 H21 SING N N 38 
A1BR2 C19 H20 SING N N 39 
A1BR2 C1  H   SING N N 40 
A1BR2 N   H1  SING N N 41 
A1BR2 N   H2  SING N N 42 
A1BR2 C18 H19 SING N N 43 
A1BR2 C16 H17 SING N N 44 
A1BR2 C14 H15 SING N N 45 
A1BR2 C12 H14 SING N N 46 
A1BR2 C11 H13 SING N N 47 
A1BR2 C9  H11 SING N N 48 
# 
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 
A1BR2 SMILES           ACDLabs              14.52   "O=C(C(c1ccccc1)c1ccccc1)N1CCCC(C1)C(N)=O"                                                                                                      
A1BR2 InChI            InChI                1.06    "InChI=1S/C20H22N2O2/c21-19(23)17-12-7-13-22(14-17)20(24)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,21,23)/t17-/m0/s1" 
A1BR2 InChIKey         InChI                1.06    VJCDCBHTHBGHRC-KRWDZBQOSA-N                                                                                                                     
A1BR2 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)C(c2ccccc2)c3ccccc3"                                                                                                  
A1BR2 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)C(c2ccccc2)c3ccccc3"                                                                                                   
A1BR2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(c2ccccc2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                               
A1BR2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(c2ccccc2)C(=O)N3CCCC(C3)C(=O)N"                                                                                                    
# 
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 
A1BR2 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-(diphenylacetyl)piperidine-3-carboxamide"          
A1BR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(2,2-diphenylethanoyl)piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BR2 "Create component" 2025-01-14 RCSB 
A1BR2 "Initial release"  2025-02-26 RCSB 
# 
