data_A1BPE
# 
_chem_comp.id                                    A1BPE 
_chem_comp.name                                  "(3S)-1-[(2R)-2,4-diphenylbutanoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        350.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPE 
_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        7HWQ 
_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 
A1BPE N1  N1  N 0 1 N N N N N N 9.168  14.961 22.163 1.837  -0.823 -0.522 N1  A1BPE 1  
A1BPE C4  C1  C 0 1 N N N N N N 10.169 15.508 23.096 2.030  -0.171 -1.824 C4  A1BPE 2  
A1BPE C5  C2  C 0 1 N N N N N N 8.273  13.979 22.447 0.632  -0.811 0.081  C5  A1BPE 3  
A1BPE C6  C3  C 0 1 N N S N N N 8.226  13.412 23.865 -0.506 -0.031 -0.526 C6  A1BPE 4  
A1BPE C7  C4  C 0 1 N N N N N N 6.843  13.618 24.509 -1.837 -0.632 -0.070 C7  A1BPE 5  
A1BPE C8  C5  C 0 1 N N N N N N 6.385  15.078 24.466 -2.989 0.079  -0.783 C8  A1BPE 6  
A1BPE C10 C6  C 0 1 Y N N N N N 3.976  15.829 24.435 -4.957 0.014  0.761  C10 A1BPE 7  
A1BPE C13 C7  C 0 1 Y N N N N N 3.725  15.469 27.159 -6.047 -2.128 -0.605 C13 A1BPE 8  
A1BPE C15 C8  C 0 1 Y N N N N N 8.641  11.948 23.761 -0.425 1.406  -0.080 C15 A1BPE 9  
A1BPE C17 C9  C 0 1 Y N N N N N 8.260  9.612  24.228 -0.323 3.739  -0.609 C17 A1BPE 10 
A1BPE C20 C10 C 0 1 Y N N N N N 9.723  11.582 22.975 -0.378 1.709  1.268  C20 A1BPE 11 
A1BPE C21 C11 C 0 1 N N N N N N 9.273  15.521 20.814 2.982  -1.495 0.108  C21 A1BPE 12 
A1BPE O1  O1  O 0 1 N N N N N N 7.534  13.528 21.590 0.463  -1.427 1.112  O1  A1BPE 13 
A1BPE C3  C12 C 0 1 N N N N N N 11.595 15.296 22.569 3.203  0.809  -1.716 C3  A1BPE 14 
A1BPE C2  C13 C 0 1 N N N N N N 11.736 15.801 21.128 4.436  0.066  -1.196 C2  A1BPE 15 
A1BPE C1  C14 C 0 1 N N S N N N 10.649 15.199 20.214 4.147  -0.503 0.199  C1  A1BPE 16 
A1BPE C   C15 C 0 1 N N N N N N 10.752 15.720 18.790 5.374  -1.205 0.720  C   A1BPE 17 
A1BPE O   O2  O 0 1 N N N N N N 10.361 16.855 18.498 5.326  -2.386 0.996  O   A1BPE 18 
A1BPE N   N2  N 0 1 N N N N N N 11.208 14.860 17.887 6.524  -0.522 0.880  N   A1BPE 19 
A1BPE C19 C16 C 0 1 Y N N N N N 10.059 10.246 22.806 -0.304 3.028  1.677  C19 A1BPE 20 
A1BPE C18 C17 C 0 1 Y N N N N N 9.319  9.263  23.419 -0.276 4.042  0.739  C18 A1BPE 21 
A1BPE C16 C18 C 0 1 Y N N N N N 7.928  10.946 24.408 -0.391 2.420  -1.018 C16 A1BPE 22 
A1BPE C9  C19 C 0 1 Y N N N N N 5.063  15.346 25.152 -4.300 -0.514 -0.334 C9  A1BPE 23 
A1BPE C14 C20 C 0 1 Y N N N N N 4.919  15.164 26.522 -4.845 -1.585 -1.017 C14 A1BPE 24 
A1BPE C12 C21 C 0 1 Y N N N N N 2.659  15.960 26.436 -6.708 -1.596 0.487  C12 A1BPE 25 
A1BPE C11 C22 C 0 1 Y N N N N N 2.784  16.142 25.075 -6.160 -0.529 1.174  C11 A1BPE 26 
A1BPE H9  H1  H 0 1 N N N N N N 10.067 15.003 24.068 2.251  -0.924 -2.581 H9  A1BPE 27 
A1BPE H8  H2  H 0 1 N N N N N N 9.990  16.586 23.222 1.124  0.369  -2.100 H8  A1BPE 28 
A1BPE H1  H3  H 0 1 N N N N N N 8.972  13.942 24.475 -0.440 -0.078 -1.613 H1  A1BPE 29 
A1BPE H11 H4  H 0 1 N N N N N N 6.108  13.002 23.970 -1.859 -1.694 -0.315 H11 A1BPE 30 
A1BPE H10 H5  H 0 1 N N N N N N 6.892  13.295 25.559 -1.943 -0.505 1.007  H10 A1BPE 31 
A1BPE H12 H6  H 0 1 N N N N N N 7.155  15.693 24.954 -2.967 1.141  -0.539 H12 A1BPE 32 
A1BPE H13 H7  H 0 1 N N N N N N 6.291  15.377 23.412 -2.883 -0.049 -1.860 H13 A1BPE 33 
A1BPE H14 H8  H 0 1 N N N N N N 4.059  15.963 23.367 -4.530 0.849  1.298  H14 A1BPE 34 
A1BPE H17 H9  H 0 1 N N N N N N 3.630  15.321 28.225 -6.472 -2.965 -1.138 H17 A1BPE 35 
A1BPE H20 H10 H 0 1 N N N N N N 7.686  8.843  24.724 -0.301 4.532  -1.342 H20 A1BPE 36 
A1BPE H23 H11 H 0 1 N N N N N N 10.311 12.346 22.488 -0.400 0.917  2.001  H23 A1BPE 37 
A1BPE H25 H12 H 0 1 N N N N N N 8.488  15.086 20.178 2.706  -1.826 1.109  H25 A1BPE 38 
A1BPE H24 H13 H 0 1 N N N N N N 9.144  16.612 20.862 3.278  -2.355 -0.493 H24 A1BPE 39 
A1BPE H7  H14 H 0 1 N N N N N N 11.832 14.222 22.597 3.418  1.228  -2.699 H7  A1BPE 40 
A1BPE H6  H15 H 0 1 N N N N N N 12.300 15.844 23.212 2.944  1.612  -1.026 H6  A1BPE 41 
A1BPE H5  H16 H 0 1 N N N N N N 12.726 15.515 20.743 4.680  -0.752 -1.874 H5  A1BPE 42 
A1BPE H4  H17 H 0 1 N N N N N N 11.643 16.897 21.122 5.279  0.756  -1.142 H4  A1BPE 43 
A1BPE H   H18 H 0 1 N N N N N N 10.775 14.106 20.199 3.877  0.308  0.874  H   A1BPE 44 
A1BPE H2  H19 H 0 1 N N N N N N 11.246 15.121 16.922 6.562  0.422  0.660  H2  A1BPE 45 
A1BPE H3  H20 H 0 1 N N N N N N 11.514 13.951 18.172 7.314  -0.974 1.216  H3  A1BPE 46 
A1BPE H22 H21 H 0 1 N N N N N N 10.905 9.978  22.191 -0.268 3.265  2.730  H22 A1BPE 47 
A1BPE H21 H22 H 0 1 N N N N N N 9.566  8.223  23.267 -0.223 5.072  1.059  H21 A1BPE 48 
A1BPE H19 H23 H 0 1 N N N N N N 7.107  11.209 25.058 -0.423 2.183  -2.072 H19 A1BPE 49 
A1BPE H18 H24 H 0 1 N N N N N N 5.748  14.780 27.099 -4.331 -1.997 -1.872 H18 A1BPE 50 
A1BPE H16 H25 H 0 1 N N N N N N 1.731  16.201 26.933 -7.647 -2.021 0.809  H16 A1BPE 51 
A1BPE H15 H26 H 0 1 N N N N N N 1.952  16.529 24.505 -6.671 -0.119 2.032  H15 A1BPE 52 
# 
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 
A1BPE N   C   SING N N 1  
A1BPE O   C   DOUB N N 2  
A1BPE C   C1  SING N N 3  
A1BPE C1  C2  SING N N 4  
A1BPE C2  C3  SING N N 5  
A1BPE C3  C4  SING N N 6  
A1BPE C4  N1  SING N N 7  
A1BPE N1  C5  SING N N 8  
A1BPE C5  O1  DOUB N N 9  
A1BPE C6  C5  SING N N 10 
A1BPE C7  C6  SING N N 11 
A1BPE C8  C7  SING N N 12 
A1BPE C9  C8  SING N N 13 
A1BPE C9  C10 SING Y N 14 
A1BPE C10 C11 DOUB Y N 15 
A1BPE C11 C12 SING Y N 16 
A1BPE C12 C13 DOUB Y N 17 
A1BPE C13 C14 SING Y N 18 
A1BPE C14 C9  DOUB Y N 19 
A1BPE C15 C6  SING N N 20 
A1BPE C15 C16 DOUB Y N 21 
A1BPE C16 C17 SING Y N 22 
A1BPE C17 C18 DOUB Y N 23 
A1BPE C18 C19 SING Y N 24 
A1BPE C19 C20 DOUB Y N 25 
A1BPE C20 C15 SING Y N 26 
A1BPE C21 N1  SING N N 27 
A1BPE C1  C21 SING N N 28 
A1BPE C4  H9  SING N N 29 
A1BPE C4  H8  SING N N 30 
A1BPE C6  H1  SING N N 31 
A1BPE C7  H11 SING N N 32 
A1BPE C7  H10 SING N N 33 
A1BPE C8  H12 SING N N 34 
A1BPE C8  H13 SING N N 35 
A1BPE C10 H14 SING N N 36 
A1BPE C13 H17 SING N N 37 
A1BPE C17 H20 SING N N 38 
A1BPE C20 H23 SING N N 39 
A1BPE C21 H25 SING N N 40 
A1BPE C21 H24 SING N N 41 
A1BPE C3  H7  SING N N 42 
A1BPE C3  H6  SING N N 43 
A1BPE C2  H5  SING N N 44 
A1BPE C2  H4  SING N N 45 
A1BPE C1  H   SING N N 46 
A1BPE N   H2  SING N N 47 
A1BPE N   H3  SING N N 48 
A1BPE C19 H22 SING N N 49 
A1BPE C18 H21 SING N N 50 
A1BPE C16 H19 SING N N 51 
A1BPE C14 H18 SING N N 52 
A1BPE C12 H16 SING N N 53 
A1BPE C11 H15 SING N N 54 
# 
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 
A1BPE SMILES           ACDLabs              14.52   "O=C(C(CCc1ccccc1)c1ccccc1)N1CCCC(C1)C(N)=O"                                                                                                              
A1BPE InChI            InChI                1.06    "InChI=1S/C22H26N2O2/c23-21(25)19-12-7-15-24(16-19)22(26)20(18-10-5-2-6-11-18)14-13-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H2,23,25)/t19-,20+/m0/s1" 
A1BPE InChIKey         InChI                1.06    DHDOYBFDPRYWPO-VQTJNVASSA-N                                                                                                                               
A1BPE SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](CCc2ccccc2)c3ccccc3"                                                                                                     
A1BPE SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH](CCc2ccccc2)c3ccccc3"                                                                                                        
A1BPE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CC[C@@H](c2ccccc2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                  
A1BPE SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CCC(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 
A1BPE "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2,4-diphenylbutanoyl]piperidine-3-carboxamide"       
A1BPE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2,4-diphenylbutanoyl]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 
A1BPE "Create component" 2025-01-13 RCSB 
A1BPE "Initial release"  2025-02-26 RCSB 
# 
