data_A1BOF
# 
_chem_comp.id                                    A1BOF 
_chem_comp.name                                  "(3S)-1-[(2S)-2-phenyl-2-(1H-pyrazol-1-yl)acetyl]piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 N4 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                        312.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BOF 
_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        7HZ1 
_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 
A1BOF N1  N1  N 0 1 N N N N N N 25.233 14.029 10.559 1.150  0.356  -0.045 N1  A1BOF 1  
A1BOF N3  N2  N 0 1 Y N N N N N 25.602 13.906 6.482  -2.402 2.414  0.843  N3  A1BOF 2  
A1BOF C4  C1  C 0 1 N N N N N N 24.257 14.886 9.871  1.273  1.365  1.016  C4  A1BOF 3  
A1BOF C5  C2  C 0 1 N N N N N N 25.846 12.976 9.994  -0.047 -0.187 -0.342 C5  A1BOF 4  
A1BOF C6  C3  C 0 1 N N S N N N 25.460 12.617 8.550  -1.257 0.159  0.487  C6  A1BOF 5  
A1BOF C7  C4  C 0 1 Y N N N N N 25.519 11.131 8.318  -2.296 -0.922 0.335  C7  A1BOF 6  
A1BOF C8  C5  C 0 1 Y N N N N N 26.647 10.549 7.783  -2.615 -1.731 1.410  C8  A1BOF 7  
A1BOF C10 C6  C 0 1 Y N N N N N 25.835 8.388  8.363  -4.202 -2.905 0.056  C10 A1BOF 8  
A1BOF C13 C7  C 0 1 Y N N N N N 27.554 13.684 7.570  -1.843 1.880  -1.242 C13 A1BOF 9  
A1BOF C15 C8  C 0 1 Y N N N N N 26.562 14.542 5.817  -2.775 3.409  0.079  C15 A1BOF 10 
A1BOF O1  O1  O 0 1 N N N N N N 26.667 12.308 10.594 -0.150 -0.954 -1.275 O1  A1BOF 11 
A1BOF C3  C9  C 0 1 N N N N N N 22.901 14.771 10.538 2.350  0.910  2.006  C3  A1BOF 12 
A1BOF C2  C10 C 0 1 N N N N N N 23.030 15.105 12.020 3.651  0.635  1.247  C2  A1BOF 13 
A1BOF C16 C11 C 0 1 N N N N N N 25.408 14.330 11.981 2.357  -0.045 -0.781 C16 A1BOF 14 
A1BOF C1  C12 C 0 1 N N S N N N 24.066 14.205 12.701 3.423  -0.487 0.232  C1  A1BOF 15 
A1BOF C   C13 C 0 1 N N N N N N 24.281 14.602 14.150 4.712  -0.780 -0.491 C   A1BOF 16 
A1BOF O   O2  O 0 1 N N N N N N 24.736 15.714 14.448 4.774  -0.654 -1.696 O   A1BOF 17 
A1BOF N   N3  N 0 1 N N N N N N 24.003 13.661 15.052 5.797  -1.181 0.200  N   A1BOF 18 
A1BOF N2  N4  N 0 1 Y N N N N N 26.240 13.382 7.562  -1.811 1.437  0.032  N2  A1BOF 19 
A1BOF C14 C14 C 0 1 Y N N N N N 27.796 14.439 6.454  -2.434 3.097  -1.242 C14 A1BOF 20 
A1BOF C12 C15 C 0 1 Y N N N N N 24.532 10.311 8.833  -2.935 -1.101 -0.878 C12 A1BOF 21 
A1BOF C11 C16 C 0 1 Y N N N N N 24.700 8.944  8.859  -3.888 -2.092 -1.018 C11 A1BOF 22 
A1BOF C9  C17 C 0 1 Y N N N N N 26.800 9.183  7.805  -3.568 -2.722 1.270  C9  A1BOF 23 
A1BOF H9  H1  H 0 1 N N N N N N 24.173 14.571 8.820  1.558  2.322  0.579  H9  A1BOF 24 
A1BOF H8  H2  H 0 1 N N N N N N 24.596 15.931 9.915  0.319  1.468  1.533  H8  A1BOF 25 
A1BOF H1  H3  H 0 1 N N N N N N 24.408 12.913 8.429  -0.969 0.241  1.535  H1  A1BOF 26 
A1BOF H10 H4  H 0 1 N N N N N N 27.415 11.169 7.344  -2.119 -1.588 2.358  H10 A1BOF 27 
A1BOF H12 H5  H 0 1 N N N N N N 25.977 7.318  8.409  -4.947 -3.679 -0.054 H12 A1BOF 28 
A1BOF H15 H6  H 0 1 N N N N N N 28.278 13.387 8.315  -1.464 1.356  -2.108 H15 A1BOF 29 
A1BOF H17 H7  H 0 1 N N N N N N 26.403 15.076 4.892  -3.262 4.314  0.410  H17 A1BOF 30 
A1BOF H7  H8  H 0 1 N N N N N N 22.524 13.744 10.426 2.519  1.694  2.745  H7  A1BOF 31 
A1BOF H6  H9  H 0 1 N N N N N N 22.199 15.473 10.064 2.022  0.001  2.509  H6  A1BOF 32 
A1BOF H5  H10 H 0 1 N N N N N N 22.054 14.961 12.507 3.965  1.539  0.725  H5  A1BOF 33 
A1BOF H4  H11 H 0 1 N N N N N N 23.341 16.155 12.126 4.426  0.335  1.952  H4  A1BOF 34 
A1BOF H19 H12 H 0 1 N N N N N N 26.126 13.621 12.419 2.120  -0.873 -1.449 H19 A1BOF 35 
A1BOF H18 H13 H 0 1 N N N N N N 25.790 15.355 12.094 2.727  0.799  -1.364 H18 A1BOF 36 
A1BOF H   H14 H 0 1 N N N N N N 23.725 13.160 12.655 3.086  -1.384 0.751  H   A1BOF 37 
A1BOF H3  H15 H 0 1 N N N N N N 24.161 13.837 16.024 5.748  -1.282 1.163  H3  A1BOF 38 
A1BOF H2  H16 H 0 1 N N N N N N 23.637 12.779 14.757 6.627  -1.370 -0.266 H2  A1BOF 39 
A1BOF H16 H17 H 0 1 N N N N N N 28.738 14.862 6.137  -2.610 3.718  -2.107 H16 A1BOF 40 
A1BOF H14 H18 H 0 1 N N N N N N 23.622 10.746 9.218  -2.689 -0.466 -1.717 H14 A1BOF 41 
A1BOF H13 H19 H 0 1 N N N N N N 23.928 8.314  9.275  -4.384 -2.235 -1.967 H13 A1BOF 42 
A1BOF H11 H20 H 0 1 N N N N N N 27.686 8.735  7.380  -3.816 -3.354 2.109  H11 A1BOF 43 
# 
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 
A1BOF N   C   SING N N 1  
A1BOF O   C   DOUB N N 2  
A1BOF C   C1  SING N N 3  
A1BOF C1  C2  SING N N 4  
A1BOF C2  C3  SING N N 5  
A1BOF C3  C4  SING N N 6  
A1BOF C4  N1  SING N N 7  
A1BOF N1  C5  SING N N 8  
A1BOF C5  O1  DOUB N N 9  
A1BOF C6  C5  SING N N 10 
A1BOF C7  C6  SING N N 11 
A1BOF C7  C8  DOUB Y N 12 
A1BOF C8  C9  SING Y N 13 
A1BOF C9  C10 DOUB Y N 14 
A1BOF C10 C11 SING Y N 15 
A1BOF C11 C12 DOUB Y N 16 
A1BOF C12 C7  SING Y N 17 
A1BOF N2  C6  SING N N 18 
A1BOF N2  C13 SING Y N 19 
A1BOF C13 C14 DOUB Y N 20 
A1BOF C14 C15 SING Y N 21 
A1BOF C15 N3  DOUB Y N 22 
A1BOF N3  N2  SING Y N 23 
A1BOF C16 N1  SING N N 24 
A1BOF C1  C16 SING N N 25 
A1BOF C4  H9  SING N N 26 
A1BOF C4  H8  SING N N 27 
A1BOF C6  H1  SING N N 28 
A1BOF C8  H10 SING N N 29 
A1BOF C10 H12 SING N N 30 
A1BOF C13 H15 SING N N 31 
A1BOF C15 H17 SING N N 32 
A1BOF C3  H7  SING N N 33 
A1BOF C3  H6  SING N N 34 
A1BOF C2  H5  SING N N 35 
A1BOF C2  H4  SING N N 36 
A1BOF C16 H19 SING N N 37 
A1BOF C16 H18 SING N N 38 
A1BOF C1  H   SING N N 39 
A1BOF N   H3  SING N N 40 
A1BOF N   H2  SING N N 41 
A1BOF C14 H16 SING N N 42 
A1BOF C12 H14 SING N N 43 
A1BOF C11 H13 SING N N 44 
A1BOF C9  H11 SING N N 45 
# 
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 
A1BOF SMILES           ACDLabs              14.52   "O=C(C(c1ccccc1)n1cccn1)N1CCCC(C1)C(N)=O"                                                                                                              
A1BOF InChI            InChI                1.06    "InChI=1S/C17H20N4O2/c18-16(22)14-8-4-10-20(12-14)17(23)15(21-11-5-9-19-21)13-6-2-1-3-7-13/h1-3,5-7,9,11,14-15H,4,8,10,12H2,(H2,18,22)/t14-,15-/m0/s1" 
A1BOF InChIKey         InChI                1.06    QFDXKCWZNOGADA-GJZGRUSLSA-N                                                                                                                            
A1BOF SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](n2cccn2)c3ccccc3"                                                                                                     
A1BOF SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)[CH](n2cccn2)c3ccccc3"                                                                                                        
A1BOF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@@H](C(=O)N2CCC[C@@H](C2)C(=O)N)n3cccn3"                                                                                                  
A1BOF SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C(C(=O)N2CCCC(C2)C(=O)N)n3cccn3"                                                                                                            
# 
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 
A1BOF "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2S)-2-phenyl-2-(1H-pyrazol-1-yl)acetyl]piperidine-3-carboxamide"     
A1BOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(2~{S})-2-phenyl-2-pyrazol-1-yl-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 
A1BOF "Create component" 2025-01-10 RCSB 
A1BOF "Initial release"  2025-02-26 RCSB 
# 
