data_A1BR4
# 
_chem_comp.id                                    A1BR4 
_chem_comp.name                                  "(3S)-1-[(2S)-2-phenyl-3-(pyrrolidin-1-yl)propanoyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 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                     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                        329.437 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BR4 
_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        7HWO 
_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 
A1BR4 N1  N1  N 0 1 N N N N N N 9.548  14.857 22.323 1.366  0.879  0.273  N1  A1BR4 1  
A1BR4 C4  C1  C 0 1 N N N N N N 10.702 15.285 23.134 1.264  0.468  1.680  C4  A1BR4 2  
A1BR4 C5  C2  C 0 1 N N N N N N 8.573  14.011 22.740 0.273  0.908  -0.515 C5  A1BR4 3  
A1BR4 C6  C3  C 0 1 N N R N N N 8.553  13.577 24.205 -1.049 0.413  0.012  C6  A1BR4 4  
A1BR4 C7  C4  C 0 1 N N N N N N 7.167  13.893 24.808 -2.189 1.082  -0.759 C7  A1BR4 5  
A1BR4 C8  C5  C 0 1 N N N N N N 7.720  16.107 25.709 -4.603 1.121  -1.023 C8  A1BR4 6  
A1BR4 C10 C6  C 0 1 N N N N N N 5.514  17.103 25.563 -5.218 1.274  1.344  C10 A1BR4 7  
A1BR4 C13 C7  C 0 1 Y N N N N N 9.880  11.619 23.319 -0.946 -1.641 -1.415 C13 A1BR4 8  
A1BR4 C15 C8  C 0 1 Y N N N N N 9.343  9.354  23.868 -1.280 -3.823 -0.488 C15 A1BR4 9  
A1BR4 C17 C9  C 0 1 Y N N N N N 8.097  11.159 24.834 -1.395 -1.893 0.924  C17 A1BR4 10 
A1BR4 O1  O1  O 0 1 N N N N N N 7.720  13.595 21.979 0.354  1.332  -1.648 O1  A1BR4 11 
A1BR4 C3  C10 C 0 1 N N N N N N 12.031 15.057 22.413 2.271  -0.657 1.939  C3  A1BR4 12 
A1BR4 C2  C11 C 0 1 N N N N N N 11.994 15.632 20.993 3.667  -0.192 1.520  C2  A1BR4 13 
A1BR4 C18 C12 C 0 1 N N N N N N 9.508  15.411 20.968 2.681  1.265  -0.256 C18 A1BR4 14 
A1BR4 C1  C13 C 0 1 N N S N N N 10.794 15.067 20.209 3.673  0.125  0.023  C1  A1BR4 15 
A1BR4 C   C14 C 0 1 N N N N N N 10.763 15.594 18.786 5.057  0.552  -0.395 C   A1BR4 16 
A1BR4 O   O2  O 0 1 N N N N N N 10.308 16.713 18.537 5.234  1.652  -0.874 O   A1BR4 17 
A1BR4 N   N2  N 0 1 N N N N N N 11.218 14.773 17.849 6.097  -0.290 -0.237 N   A1BR4 18 
A1BR4 C12 C15 C 0 1 Y N N N N N 8.858  12.086 24.136 -1.133 -1.082 -0.164 C12 A1BR4 19 
A1BR4 C16 C16 C 0 1 Y N N N N N 8.330  9.804  24.689 -1.461 -3.264 0.764  C16 A1BR4 20 
A1BR4 C14 C17 C 0 1 Y N N N N N 10.122 10.261 23.189 -1.022 -3.012 -1.577 C14 A1BR4 21 
A1BR4 N2  N3  N 0 1 N N N N N N 6.848  15.329 24.818 -3.476 0.692  -0.168 N2  A1BR4 22 
A1BR4 C11 C18 C 0 1 N N N N N N 5.496  15.613 25.309 -3.684 1.360  1.142  C11 A1BR4 23 
A1BR4 C9  C19 C 0 1 N N N N N N 6.949  17.403 25.948 -5.767 1.490  -0.084 C9  A1BR4 24 
A1BR4 H9  H1  H 0 1 N N N N N N 10.706 14.713 24.074 1.489  1.316  2.326  H9  A1BR4 25 
A1BR4 H8  H2  H 0 1 N N N N N N 10.600 16.357 23.358 0.254  0.112  1.884  H8  A1BR4 26 
A1BR4 H1  H3  H 0 1 N N N N N N 9.338  14.102 24.769 -1.134 0.659  1.071  H1  A1BR4 27 
A1BR4 H11 H4  H 0 1 N N N N N N 6.402  13.370 24.216 -2.077 2.165  -0.705 H11 A1BR4 28 
A1BR4 H10 H5  H 0 1 N N N N N N 7.145  13.524 25.844 -2.157 0.765  -1.802 H10 A1BR4 29 
A1BR4 H12 H6  H 0 1 N N N N N N 7.888  15.572 26.656 -4.312 1.990  -1.613 H12 A1BR4 30 
A1BR4 H13 H7  H 0 1 N N N N N N 8.687  16.312 25.227 -4.903 0.307  -1.684 H13 A1BR4 31 
A1BR4 H16 H8  H 0 1 N N N N N N 4.828  17.367 26.382 -5.502 0.292  1.723  H16 A1BR4 32 
A1BR4 H17 H9  H 0 1 N N N N N N 5.231  17.656 24.655 -5.563 2.059  2.016  H17 A1BR4 33 
A1BR4 H20 H10 H 0 1 N N N N N N 10.494 12.324 22.778 -0.745 -1.007 -2.266 H20 A1BR4 34 
A1BR4 H22 H11 H 0 1 N N N N N N 9.523  8.295  23.759 -1.331 -4.895 -0.613 H22 A1BR4 35 
A1BR4 H24 H12 H 0 1 N N N N N N 7.315  11.499 25.497 -1.541 -1.456 1.900  H24 A1BR4 36 
A1BR4 H7  H13 H 0 1 N N N N N N 12.229 13.976 22.358 2.273  -0.905 3.001  H7  A1BR4 37 
A1BR4 H6  H14 H 0 1 N N N N N N 12.836 15.549 22.979 1.990  -1.537 1.361  H6  A1BR4 38 
A1BR4 H5  H15 H 0 1 N N N N N N 12.925 15.365 20.471 3.937  0.702  2.082  H5  A1BR4 39 
A1BR4 H4  H16 H 0 1 N N N N N N 11.906 16.727 21.049 4.390  -0.982 1.726  H4  A1BR4 40 
A1BR4 H26 H17 H 0 1 N N N N N N 8.646  14.989 20.430 2.608  1.431  -1.331 H26 A1BR4 41 
A1BR4 H25 H18 H 0 1 N N N N N N 9.404  16.504 21.027 3.019  2.178  0.233  H25 A1BR4 42 
A1BR4 H   H19 H 0 1 N N N N N N 10.892 13.972 20.173 3.380  -0.762 -0.538 H   A1BR4 43 
A1BR4 H2  H20 H 0 1 N N N N N N 11.202 15.052 16.889 5.956  -1.170 0.146  H2  A1BR4 44 
A1BR4 H3  H21 H 0 1 N N N N N N 11.577 13.875 18.103 6.988  -0.016 -0.507 H3  A1BR4 45 
A1BR4 H23 H22 H 0 1 N N N N N N 7.715  9.094  25.222 -1.654 -3.899 1.616  H23 A1BR4 46 
A1BR4 H21 H23 H 0 1 N N N N N N 10.924 9.914  22.554 -0.881 -3.449 -2.554 H21 A1BR4 47 
A1BR4 H18 H25 H 0 1 N N N N N N 5.291  15.059 26.237 -3.359 2.399  1.100  H18 A1BR4 48 
A1BR4 H19 H26 H 0 1 N N N N N N 4.741  15.353 24.552 -3.161 0.824  1.934  H19 A1BR4 49 
A1BR4 H14 H27 H 0 1 N N N N N N 7.009  17.695 27.007 -6.052 2.532  -0.226 H14 A1BR4 50 
A1BR4 H15 H28 H 0 1 N N N N N N 7.353  18.211 25.321 -6.620 0.836  -0.264 H15 A1BR4 51 
# 
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 
A1BR4 N   C   SING N N 1  
A1BR4 O   C   DOUB N N 2  
A1BR4 C   C1  SING N N 3  
A1BR4 C1  C2  SING N N 4  
A1BR4 C2  C3  SING N N 5  
A1BR4 C3  C4  SING N N 6  
A1BR4 C4  N1  SING N N 7  
A1BR4 N1  C5  SING N N 8  
A1BR4 C5  O1  DOUB N N 9  
A1BR4 C6  C5  SING N N 10 
A1BR4 C7  C6  SING N N 11 
A1BR4 N2  C7  SING N N 12 
A1BR4 N2  C8  SING N N 13 
A1BR4 C8  C9  SING N N 14 
A1BR4 C9  C10 SING N N 15 
A1BR4 C10 C11 SING N N 16 
A1BR4 C11 N2  SING N N 17 
A1BR4 C12 C6  SING N N 18 
A1BR4 C12 C13 DOUB Y N 19 
A1BR4 C13 C14 SING Y N 20 
A1BR4 C14 C15 DOUB Y N 21 
A1BR4 C15 C16 SING Y N 22 
A1BR4 C16 C17 DOUB Y N 23 
A1BR4 C17 C12 SING Y N 24 
A1BR4 C18 N1  SING N N 25 
A1BR4 C1  C18 SING N N 26 
A1BR4 C4  H9  SING N N 27 
A1BR4 C4  H8  SING N N 28 
A1BR4 C6  H1  SING N N 29 
A1BR4 C7  H11 SING N N 30 
A1BR4 C7  H10 SING N N 31 
A1BR4 C8  H12 SING N N 32 
A1BR4 C8  H13 SING N N 33 
A1BR4 C10 H16 SING N N 34 
A1BR4 C10 H17 SING N N 35 
A1BR4 C13 H20 SING N N 36 
A1BR4 C15 H22 SING N N 37 
A1BR4 C17 H24 SING N N 38 
A1BR4 C3  H7  SING N N 39 
A1BR4 C3  H6  SING N N 40 
A1BR4 C2  H5  SING N N 41 
A1BR4 C2  H4  SING N N 42 
A1BR4 C18 H26 SING N N 43 
A1BR4 C18 H25 SING N N 44 
A1BR4 C1  H   SING N N 45 
A1BR4 N   H2  SING N N 46 
A1BR4 N   H3  SING N N 47 
A1BR4 C16 H23 SING N N 48 
A1BR4 C14 H21 SING N N 49 
A1BR4 C11 H18 SING N N 50 
A1BR4 C11 H19 SING N N 51 
A1BR4 C9  H14 SING N N 52 
A1BR4 C9  H15 SING N N 53 
# 
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 
A1BR4 SMILES           ACDLabs              14.52   "O=C(C(CN1CCCC1)c1ccccc1)N1CCCC(C1)C(N)=O"                                                                                                          
A1BR4 InChI            InChI                1.06    "InChI=1S/C19H27N3O2/c20-18(23)16-9-6-12-22(13-16)19(24)17(14-21-10-4-5-11-21)15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2,(H2,20,23)/t16-,17+/m0/s1" 
A1BR4 InChIKey         InChI                1.06    NBHKSQZOSDYBJT-DLBZAZTESA-N                                                                                                                         
A1BR4 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](CN2CCCC2)c3ccccc3"                                                                                                 
A1BR4 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH](CN2CCCC2)c3ccccc3"                                                                                                    
A1BR4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@H](CN2CCCC2)C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                               
A1BR4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(CN2CCCC2)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 
A1BR4 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-phenyl-3-(pyrrolidin-1-yl)propanoyl]piperidine-3-carboxamide"      
A1BR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-phenyl-3-pyrrolidin-1-yl-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 
A1BR4 "Create component" 2025-01-14 RCSB 
A1BR4 "Initial release"  2025-02-26 RCSB 
# 
