data_A1BNZ
# 
_chem_comp.id                                    A1BNZ 
_chem_comp.name                                  "(3S)-1-[(2S)-3-(4-fluorophenyl)-2-phenylpropanoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H23 F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        354.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNZ 
_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        7HXB 
_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 
A1BNZ N1  N1  N 0 1 N N N N N N 25.409 14.003 10.491 1.925  0.940  0.184  N1  A1BNZ 1  
A1BNZ C4  C1  C 0 1 N N N N N N 24.366 14.668 9.692  1.703  0.675  1.612  C4  A1BNZ 2  
A1BNZ C5  C2  C 0 1 N N N N N N 26.231 13.024 10.057 0.888  0.973  -0.677 C5  A1BNZ 3  
A1BNZ C6  C3  C 0 1 N N S N N N 26.085 12.538 8.617  -0.499 0.630  -0.199 C6  A1BNZ 4  
A1BNZ C7  C4  C 0 1 N N N N N N 27.352 12.888 7.805  -1.531 1.304  -1.105 C7  A1BNZ 5  
A1BNZ C8  C5  C 0 1 Y N N N N N 27.429 14.347 7.424  -2.914 1.063  -0.557 C8  A1BNZ 6  
A1BNZ C10 C6  C 0 1 Y N N N N N 26.904 16.149 5.909  -4.733 1.734  0.848  C10 A1BNZ 7  
A1BNZ C13 C7  C 0 1 Y N N N N N 28.082 15.258 8.238  -3.629 -0.053 -0.952 C13 A1BNZ 8  
A1BNZ C15 C8  C 0 1 Y N N N N N 24.777 10.614 9.578  -1.085 -1.545 0.892  C15 A1BNZ 9  
A1BNZ C17 C9  C 0 1 Y N N N N N 25.258 8.340  9.040  -1.044 -3.605 -0.327 C17 A1BNZ 10 
A1BNZ C20 C10 C 0 1 N N N N N N 25.468 14.471 11.876 3.297  1.173  -0.287 C20 A1BNZ 11 
A1BNZ F   F1  F 0 1 N N N N N N 27.590 18.328 6.434  -6.694 0.407  0.935  F   A1BNZ 12 
A1BNZ C11 C11 C 0 1 Y N N N N N 27.551 17.008 6.751  -5.452 0.620  0.448  C11 A1BNZ 13 
A1BNZ C9  C12 C 0 1 Y N N N N N 26.848 14.811 6.255  -3.465 1.954  0.345  C9  A1BNZ 14 
A1BNZ C12 C13 C 0 1 Y N N N N N 28.151 16.599 7.905  -4.898 -0.275 -0.451 C12 A1BNZ 15 
A1BNZ C14 C14 C 0 1 Y N N N N N 25.836 11.049 8.795  -0.691 -0.864 -0.244 C14 A1BNZ 16 
A1BNZ C19 C15 C 0 1 Y N N N N N 26.624 10.099 8.164  -0.473 -1.554 -1.422 C19 A1BNZ 17 
A1BNZ C18 C16 C 0 1 Y N N N N N 26.338 8.752  8.291  -0.650 -2.924 -1.464 C18 A1BNZ 18 
A1BNZ C16 C17 C 0 1 Y N N N N N 24.489 9.266  9.693  -1.261 -2.916 0.851  C16 A1BNZ 19 
A1BNZ O1  O1  O 0 1 N N N N N N 27.059 12.513 10.793 1.073  1.278  -1.836 O1  A1BNZ 20 
A1BNZ C3  C18 C 0 1 N N N N N N 22.988 14.486 10.324 2.598  -0.491 2.043  C3  A1BNZ 21 
A1BNZ C2  C19 C 0 1 N N N N N N 23.005 14.889 11.800 4.051  -0.175 1.680  C2  A1BNZ 22 
A1BNZ C1  C20 C 0 1 N N S N N N 24.133 14.175 12.561 4.178  0.002  0.161  C1  A1BNZ 23 
A1BNZ C   C21 C 0 1 N N N N N N 24.190 14.612 14.015 5.615  0.282  -0.195 C   A1BNZ 24 
A1BNZ O   O2  O 0 1 N N N N N N 24.558 15.748 14.325 5.911  1.316  -0.754 O   A1BNZ 25 
A1BNZ N   N2  N 0 1 N N N N N N 23.853 13.695 14.906 6.571  -0.618 0.108  N   A1BNZ 26 
A1BNZ H9  H1  H 0 1 N N N N N N 24.357 14.235 8.681  1.956  1.563  2.192  H9  A1BNZ 27 
A1BNZ H8  H2  H 0 1 N N N N N N 24.593 15.742 9.629  0.658  0.417  1.778  H8  A1BNZ 28 
A1BNZ H1  H3  H 0 1 N N N N N N 25.208 13.011 8.152  -0.629 0.982  0.824  H1  A1BNZ 29 
A1BNZ H10 H4  H 0 1 N N N N N N 28.236 12.637 8.410  -1.337 2.376  -1.143 H10 A1BNZ 30 
A1BNZ H11 H5  H 0 1 N N N N N N 27.355 12.286 6.885  -1.461 0.887  -2.110 H11 A1BNZ 31 
A1BNZ H13 H6  H 0 1 N N N N N N 26.448 16.505 4.997  -5.165 2.433  1.549  H13 A1BNZ 32 
A1BNZ H15 H7  H 0 1 N N N N N N 28.546 14.915 9.151  -3.197 -0.751 -1.654 H15 A1BNZ 33 
A1BNZ H16 H8  H 0 1 N N N N N N 24.170 11.336 10.104 -1.250 -1.007 1.814  H16 A1BNZ 34 
A1BNZ H18 H9  H 0 1 N N N N N N 25.018 7.289  9.112  -1.181 -4.676 -0.359 H18 A1BNZ 35 
A1BNZ H22 H10 H 0 1 N N N N N N 26.278 13.950 12.407 3.303  1.241  -1.374 H22 A1BNZ 36 
A1BNZ H21 H11 H 0 1 N N N N N N 25.658 15.554 11.891 3.676  2.102  0.140  H21 A1BNZ 37 
A1BNZ H12 H12 H 0 1 N N N N N N 26.342 14.115 5.602  -2.904 2.823  0.656  H12 A1BNZ 38 
A1BNZ H14 H13 H 0 1 N N N N N N 28.666 17.303 8.542  -5.456 -1.146 -0.760 H14 A1BNZ 39 
A1BNZ H20 H14 H 0 1 N N N N N N 27.468 10.413 7.568  -0.166 -1.022 -2.310 H20 A1BNZ 40 
A1BNZ H19 H15 H 0 1 N N N N N N 26.964 8.021  7.801  -0.480 -3.463 -2.384 H19 A1BNZ 41 
A1BNZ H17 H16 H 0 1 N N N N N N 23.656 8.943  10.299 -1.564 -3.448 1.741  H17 A1BNZ 42 
A1BNZ H7  H17 H 0 1 N N N N N N 22.691 13.430 10.243 2.516  -0.635 3.120  H7  A1BNZ 43 
A1BNZ H6  H18 H 0 1 N N N N N N 22.261 15.113 9.788  2.284  -1.400 1.529  H6  A1BNZ 44 
A1BNZ H5  H19 H 0 1 N N N N N N 22.040 14.621 12.256 4.357  0.747  2.175  H5  A1BNZ 45 
A1BNZ H4  H20 H 0 1 N N N N N N 23.156 15.976 11.873 4.693  -0.993 2.007  H4  A1BNZ 46 
A1BNZ H   H21 H 0 1 N N N N N N 23.950 13.091 12.523 3.849  -0.908 -0.341 H   A1BNZ 47 
A1BNZ H3  H22 H 0 1 N N N N N N 23.890 13.909 15.882 6.334  -1.446 0.555  H3  A1BNZ 48 
A1BNZ H2  H23 H 0 1 N N N N N N 23.561 12.788 14.604 7.497  -0.438 -0.121 H2  A1BNZ 49 
# 
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 
A1BNZ N   C   SING N N 1  
A1BNZ O   C   DOUB N N 2  
A1BNZ C   C1  SING N N 3  
A1BNZ C1  C2  SING N N 4  
A1BNZ C2  C3  SING N N 5  
A1BNZ C3  C4  SING N N 6  
A1BNZ C4  N1  SING N N 7  
A1BNZ N1  C5  SING N N 8  
A1BNZ O1  C5  DOUB N N 9  
A1BNZ C5  C6  SING N N 10 
A1BNZ C6  C7  SING N N 11 
A1BNZ C7  C8  SING N N 12 
A1BNZ C8  C9  DOUB Y N 13 
A1BNZ C9  C10 SING Y N 14 
A1BNZ C10 C11 DOUB Y N 15 
A1BNZ C11 F   SING N N 16 
A1BNZ C12 C11 SING Y N 17 
A1BNZ C13 C12 DOUB Y N 18 
A1BNZ C8  C13 SING Y N 19 
A1BNZ C14 C6  SING N N 20 
A1BNZ C14 C15 DOUB Y N 21 
A1BNZ C15 C16 SING Y N 22 
A1BNZ C16 C17 DOUB Y N 23 
A1BNZ C17 C18 SING Y N 24 
A1BNZ C18 C19 DOUB Y N 25 
A1BNZ C19 C14 SING Y N 26 
A1BNZ C20 N1  SING N N 27 
A1BNZ C1  C20 SING N N 28 
A1BNZ C4  H9  SING N N 29 
A1BNZ C4  H8  SING N N 30 
A1BNZ C6  H1  SING N N 31 
A1BNZ C7  H10 SING N N 32 
A1BNZ C7  H11 SING N N 33 
A1BNZ C10 H13 SING N N 34 
A1BNZ C13 H15 SING N N 35 
A1BNZ C15 H16 SING N N 36 
A1BNZ C17 H18 SING N N 37 
A1BNZ C20 H22 SING N N 38 
A1BNZ C20 H21 SING N N 39 
A1BNZ C9  H12 SING N N 40 
A1BNZ C12 H14 SING N N 41 
A1BNZ C19 H20 SING N N 42 
A1BNZ C18 H19 SING N N 43 
A1BNZ C16 H17 SING N N 44 
A1BNZ C3  H7  SING N N 45 
A1BNZ C3  H6  SING N N 46 
A1BNZ C2  H5  SING N N 47 
A1BNZ C2  H4  SING N N 48 
A1BNZ C1  H   SING N N 49 
A1BNZ N   H3  SING N N 50 
A1BNZ N   H2  SING N N 51 
# 
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 
A1BNZ SMILES           ACDLabs              14.52   "O=C(C(Cc1ccc(F)cc1)c1ccccc1)N1CCCC(C1)C(N)=O"                                                                                                                   
A1BNZ InChI            InChI                1.06    "InChI=1S/C21H23FN2O2/c22-18-10-8-15(9-11-18)13-19(16-5-2-1-3-6-16)21(26)24-12-4-7-17(14-24)20(23)25/h1-3,5-6,8-11,17,19H,4,7,12-14H2,(H2,23,25)/t17-,19-/m0/s1" 
A1BNZ InChIKey         InChI                1.06    BJVLTIUJQBTOEQ-HKUYNNGSSA-N                                                                                                                                      
A1BNZ SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](Cc2ccc(F)cc2)c3ccccc3"                                                                                                          
A1BNZ SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH](Cc2ccc(F)cc2)c3ccccc3"                                                                                                             
A1BNZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@H](Cc2ccc(cc2)F)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                        
A1BNZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(Cc2ccc(cc2)F)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 
A1BNZ "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-3-(4-fluorophenyl)-2-phenylpropanoyl]piperidine-3-carboxamide"        
A1BNZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-3-(4-fluorophenyl)-2-phenyl-propanoyl]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 
A1BNZ "Create component" 2025-01-10 RCSB 
A1BNZ "Initial release"  2025-02-26 RCSB 
# 
