data_A1BR5
# 
_chem_comp.id                                    A1BR5 
_chem_comp.name                                  "(3S)-1-[(2R)-2-(cyclopentylmethoxy)-2-phenylacetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 N2 O3" 
_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                        344.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BR5 
_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        7HWN 
_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 
A1BR5 N1  N1  N 0 1 N N N N N N 9.696  14.258 22.263 1.859  0.155  -0.083 N1  A1BR5 1  
A1BR5 C4  C1  C 0 1 N N N N N N 10.773 14.826 23.081 1.955  0.896  1.183  C4  A1BR5 2  
A1BR5 C5  C2  C 0 1 N N N N N N 8.737  13.360 22.585 0.658  -0.192 -0.586 C5  A1BR5 3  
A1BR5 C6  C3  C 0 1 N N R N N N 8.628  12.772 24.004 -0.598 0.091  0.197  C6  A1BR5 4  
A1BR5 C7  C4  C 0 1 N N N N N N 8.454  14.481 25.666 -2.626 -1.079 0.708  C7  A1BR5 5  
A1BR5 C8  C5  C 0 1 N N N N N N 7.373  13.824 26.486 -3.707 -1.964 0.084  C8  A1BR5 6  
A1BR5 C10 C6  C 0 1 N N N N N N 6.628  13.143 28.670 -6.078 -1.902 0.773  C10 A1BR5 7  
A1BR5 C13 C7  C 0 1 Y N N N N N 9.347  11.445 23.996 -0.978 1.540  0.029  C13 A1BR5 8  
A1BR5 C15 C8  C 0 1 Y N N N N N 11.160 10.064 23.232 -1.123 3.761  0.911  C15 A1BR5 9  
A1BR5 C17 C9  C 0 1 Y N N N N N 9.360  9.082  24.422 -1.885 3.304  -1.312 C17 A1BR5 10 
A1BR5 O1  O1  O 0 1 N N N N N N 7.925  13.001 21.766 0.588  -0.732 -1.670 O1  A1BR5 11 
A1BR5 C3  C10 C 0 1 N N N N N N 12.129 14.668 22.428 2.890  0.137  2.129  C3  A1BR5 12 
A1BR5 C2  C11 C 0 1 N N N N N N 12.108 15.180 20.991 4.234  -0.096 1.434  C2  A1BR5 13 
A1BR5 C19 C12 C 0 1 N N N N N N 9.676  14.824 20.914 3.098  -0.195 -0.791 C19 A1BR5 14 
A1BR5 C1  C13 C 0 1 N N S N N N 10.986 14.517 20.193 4.021  -0.947 0.180  C1  A1BR5 15 
A1BR5 C   C14 C 0 1 N N N N N N 10.962 15.015 18.758 5.348  -1.202 -0.486 C   A1BR5 16 
A1BR5 O   O2  O 0 1 N N N N N N 10.568 16.152 18.484 5.538  -0.828 -1.624 O   A1BR5 17 
A1BR5 N   N2  N 0 1 N N N N N N 11.415 14.173 17.843 6.325  -1.847 0.183  N   A1BR5 18 
A1BR5 C18 C15 C 0 1 Y N N N N N 8.759  10.321 24.546 -1.536 1.975  -1.158 C18 A1BR5 19 
A1BR5 C16 C16 C 0 1 Y N N N N N 10.555 8.955  23.761 -1.676 4.197  -0.278 C16 A1BR5 20 
A1BR5 C14 C17 C 0 1 Y N N N N N 10.563 11.305 23.349 -0.774 2.432  1.065  C14 A1BR5 21 
A1BR5 O2  O3  O 0 1 N N N N N N 9.288  13.505 25.038 -1.657 -0.738 -0.285 O2  A1BR5 22 
A1BR5 C12 C18 C 0 1 N N N N N N 6.251  14.778 26.893 -4.534 -1.150 -0.932 C12 A1BR5 23 
A1BR5 C11 C19 C 0 1 N N N N N N 5.601  14.121 28.106 -5.979 -1.680 -0.757 C11 A1BR5 24 
A1BR5 C9  C20 C 0 1 N N N N N N 7.881  13.317 27.836 -4.688 -2.442 1.168  C9  A1BR5 25 
A1BR5 H9  H1  H 0 1 N N N N N N 10.786 14.314 24.054 2.355  1.891  0.994  H9  A1BR5 26 
A1BR5 H8  H2  H 0 1 N N N N N N 10.575 15.897 23.233 0.965  0.979  1.633  H8  A1BR5 27 
A1BR5 H1  H3  H 0 1 N N N N N N 7.568  12.616 24.251 -0.423 -0.119 1.252  H1  A1BR5 28 
A1BR5 H10 H4  H 0 1 N N N N N N 9.071  15.111 26.324 -3.082 -0.169 1.098  H10 A1BR5 29 
A1BR5 H11 H5  H 0 1 N N N N N N 7.987  15.107 24.891 -2.139 -1.619 1.520  H11 A1BR5 30 
A1BR5 H12 H6  H 0 1 N N N N N N 6.945  12.982 25.922 -3.248 -2.822 -0.409 H12 A1BR5 31 
A1BR5 H16 H7  H 0 1 N N N N N N 6.256  12.111 28.589 -6.280 -0.959 1.283  H16 A1BR5 32 
A1BR5 H15 H8  H 0 1 N N N N N N 6.837  13.376 29.725 -6.853 -2.632 1.003  H15 A1BR5 33 
A1BR5 H22 H9  H 0 1 N N N N N N 12.107 9.968  22.722 -0.959 4.459  1.719  H22 A1BR5 34 
A1BR5 H24 H10 H 0 1 N N N N N N 8.886  8.210  24.848 -2.321 3.644  -2.240 H24 A1BR5 35 
A1BR5 H7  H11 H 0 1 N N N N N N 12.405 13.603 22.426 3.046  0.723  3.035  H7  A1BR5 36 
A1BR5 H6  H12 H 0 1 N N N N N N 12.873 15.239 23.002 2.444  -0.823 2.389  H6  A1BR5 37 
A1BR5 H5  H13 H 0 1 N N N N N N 13.073 14.953 20.513 4.667  0.863  1.152  H5  A1BR5 38 
A1BR5 H4  H14 H 0 1 N N N N N N 11.950 16.269 20.999 4.909  -0.614 2.114  H4  A1BR5 39 
A1BR5 H27 H15 H 0 1 N N N N N N 8.839  14.387 20.349 2.863  -0.834 -1.643 H27 A1BR5 40 
A1BR5 H26 H16 H 0 1 N N N N N N 9.544  15.914 20.979 3.589  0.713  -1.140 H26 A1BR5 41 
A1BR5 H   H17 H 0 1 N N N N N N 11.145 13.429 20.192 3.564  -1.897 0.458  H   A1BR5 42 
A1BR5 H2  H18 H 0 1 N N N N N N 11.448 14.449 16.882 6.173  -2.147 1.093  H2  A1BR5 43 
A1BR5 H3  H19 H 0 1 N N N N N N 11.724 13.261 18.112 7.179  -2.012 -0.246 H3  A1BR5 44 
A1BR5 H25 H20 H 0 1 N N N N N N 7.823  10.412 25.077 -1.699 1.277  -1.966 H25 A1BR5 45 
A1BR5 H23 H21 H 0 1 N N N N N N 11.017 7.984  23.658 -1.944 5.236  -0.400 H23 A1BR5 46 
A1BR5 H21 H22 H 0 1 N N N N N N 11.050 12.174 22.932 -0.343 2.091  1.994  H21 A1BR5 47 
A1BR5 H20 H23 H 0 1 N N N N N N 5.523  14.890 26.076 -4.487 -0.087 -0.698 H20 A1BR5 48 
A1BR5 H19 H24 H 0 1 N N N N N N 6.659  15.765 27.159 -4.179 -1.333 -1.947 H19 A1BR5 49 
A1BR5 H18 H25 H 0 1 N N N N N N 4.690  13.584 27.805 -6.114 -2.620 -1.293 H18 A1BR5 50 
A1BR5 H17 H26 H 0 1 N N N N N N 5.346  14.881 28.859 -6.706 -0.938 -1.087 H17 A1BR5 51 
A1BR5 H14 H27 H 0 1 N N N N N N 8.407  12.358 27.719 -4.707 -3.531 1.201  H14 A1BR5 52 
A1BR5 H13 H28 H 0 1 N N N N N N 8.557  14.051 28.298 -4.395 -2.043 2.139  H13 A1BR5 53 
# 
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 
A1BR5 N   C   SING N N 1  
A1BR5 O   C   DOUB N N 2  
A1BR5 C   C1  SING N N 3  
A1BR5 C1  C2  SING N N 4  
A1BR5 C2  C3  SING N N 5  
A1BR5 C3  C4  SING N N 6  
A1BR5 C4  N1  SING N N 7  
A1BR5 N1  C5  SING N N 8  
A1BR5 C5  O1  DOUB N N 9  
A1BR5 C6  C5  SING N N 10 
A1BR5 O2  C6  SING N N 11 
A1BR5 C7  O2  SING N N 12 
A1BR5 C8  C7  SING N N 13 
A1BR5 C8  C9  SING N N 14 
A1BR5 C9  C10 SING N N 15 
A1BR5 C10 C11 SING N N 16 
A1BR5 C11 C12 SING N N 17 
A1BR5 C12 C8  SING N N 18 
A1BR5 C13 C6  SING N N 19 
A1BR5 C13 C14 DOUB Y N 20 
A1BR5 C14 C15 SING Y N 21 
A1BR5 C15 C16 DOUB Y N 22 
A1BR5 C16 C17 SING Y N 23 
A1BR5 C17 C18 DOUB Y N 24 
A1BR5 C18 C13 SING Y N 25 
A1BR5 C19 N1  SING N N 26 
A1BR5 C1  C19 SING N N 27 
A1BR5 C4  H9  SING N N 28 
A1BR5 C4  H8  SING N N 29 
A1BR5 C6  H1  SING N N 30 
A1BR5 C7  H10 SING N N 31 
A1BR5 C7  H11 SING N N 32 
A1BR5 C8  H12 SING N N 33 
A1BR5 C10 H16 SING N N 34 
A1BR5 C10 H15 SING N N 35 
A1BR5 C15 H22 SING N N 36 
A1BR5 C17 H24 SING N N 37 
A1BR5 C3  H7  SING N N 38 
A1BR5 C3  H6  SING N N 39 
A1BR5 C2  H5  SING N N 40 
A1BR5 C2  H4  SING N N 41 
A1BR5 C19 H27 SING N N 42 
A1BR5 C19 H26 SING N N 43 
A1BR5 C1  H   SING N N 44 
A1BR5 N   H2  SING N N 45 
A1BR5 N   H3  SING N N 46 
A1BR5 C18 H25 SING N N 47 
A1BR5 C16 H23 SING N N 48 
A1BR5 C14 H21 SING N N 49 
A1BR5 C12 H20 SING N N 50 
A1BR5 C12 H19 SING N N 51 
A1BR5 C11 H18 SING N N 52 
A1BR5 C11 H17 SING N N 53 
A1BR5 C9  H14 SING N N 54 
A1BR5 C9  H13 SING N N 55 
# 
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 
A1BR5 SMILES           ACDLabs              14.52   "O=C(C(OCC1CCCC1)c1ccccc1)N1CCCC(C1)C(N)=O"                                                                                                                 
A1BR5 InChI            InChI                1.06    "InChI=1S/C20H28N2O3/c21-19(23)17-11-6-12-22(13-17)20(24)18(16-9-2-1-3-10-16)25-14-15-7-4-5-8-15/h1-3,9-10,15,17-18H,4-8,11-14H2,(H2,21,23)/t17-,18+/m0/s1" 
A1BR5 InChIKey         InChI                1.06    FNAQVGAMQZPXGH-ZWKOTPCHSA-N                                                                                                                                 
A1BR5 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@H](OCC2CCCC2)c3ccccc3"                                                                                                         
A1BR5 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH](OCC2CCCC2)c3ccccc3"                                                                                                           
A1BR5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@H](C(=O)N2CCC[C@@H](C2)C(=O)N)OCC3CCCC3"                                                                                                      
A1BR5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(C(=O)N2CCCC(C2)C(=O)N)OCC3CCCC3"                                                                                                               
# 
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 
A1BR5 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-2-(cyclopentylmethoxy)-2-phenylacetyl]piperidine-3-carboxamide"          
A1BR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{R})-2-(cyclopentylmethoxy)-2-phenyl-ethanoyl]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 
A1BR5 "Create component" 2025-01-14 RCSB 
A1BR5 "Initial release"  2025-02-26 RCSB 
# 
