data_A1BPY
# 
_chem_comp.id                                    A1BPY 
_chem_comp.name                                  "(3S)-1-{[4-(3,5-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]acetyl}piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 Cl2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        395.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BPY 
_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        7HVU 
_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 
A1BPY N1  N1  N  0 1 Y N N N N N 7.390  10.572 24.128 -1.598 -4.079 -0.484 N1  A1BPY 1  
A1BPY N3  N2  N  0 1 N N N N N N 10.753 15.450 17.521 5.437  0.958  -2.471 N3  A1BPY 2  
A1BPY C4  C1  C  0 1 Y N N N N N 6.330  15.066 25.255 -2.539 0.124  1.151  C4  A1BPY 3  
A1BPY C5  C2  C  0 1 Y N N N N N 5.755  16.032 26.057 -3.119 1.378  1.187  C5  A1BPY 4  
A1BPY C6  C3  C  0 1 Y N N N N N 4.796  15.720 27.001 -3.661 1.925  0.037  C6  A1BPY 5  
A1BPY C7  C4  C  0 1 Y N N N N N 4.427  14.394 27.129 -3.625 1.221  -1.154 C7  A1BPY 6  
A1BPY C8  C5  C  0 1 Y N N N N N 4.979  13.400 26.345 -3.046 -0.033 -1.200 C8  A1BPY 7  
A1BPY C10 C6  C  0 1 N N N N N N 8.677  13.982 23.675 0.339  -1.336 1.055  C10 A1BPY 8  
A1BPY C13 C7  C  0 1 N N N N N N 11.567 16.110 22.126 3.842  0.272  2.179  C13 A1BPY 9  
A1BPY C15 C8  C  0 1 N N S N N N 10.453 15.862 19.873 4.535  0.518  -0.210 C15 A1BPY 10 
A1BPY C17 C9  C  0 1 N N N N N N 9.093  16.081 20.546 3.080  0.761  -0.622 C17 A1BPY 11 
A1BPY O1  O1  O  0 1 N N N N N N 9.924  17.445 18.145 6.208  2.099  -0.732 O1  A1BPY 12 
A1BPY C16 C10 C  0 1 N N N N N N 10.373 16.330 18.432 5.454  1.249  -1.155 C16 A1BPY 13 
A1BPY C14 C11 C  0 1 N N N N N N 11.541 16.600 20.675 4.751  1.036  1.214  C14 A1BPY 14 
A1BPY C12 C12 C  0 1 N N N N N N 10.182 16.215 22.758 2.379  0.512  1.794  C12 A1BPY 15 
A1BPY N2  N3  N  0 1 N N N N N N 9.161  15.570 21.915 2.197  0.152  0.382  N2  A1BPY 16 
A1BPY C11 C13 C  0 1 N N N N N N 8.386  14.534 22.298 1.237  -0.720 0.013  C11 A1BPY 17 
A1BPY O   O2  O  0 1 N N N N N N 7.475  14.110 21.604 1.097  -1.009 -1.156 O   A1BPY 18 
A1BPY C9  C14 C  0 1 Y N N N N N 7.878  12.772 23.997 -0.640 -2.268 0.387  C9  A1BPY 19 
A1BPY N   N4  N  0 1 Y N N N N N 8.263  11.502 23.659 -0.455 -3.583 0.153  N   A1BPY 20 
A1BPY C   C15 C  0 1 N N N N N N 9.462  11.082 22.941 0.737  -4.358 0.506  C   A1BPY 21 
A1BPY C2  C16 C  0 1 Y N N N N N 6.719  12.652 24.726 -1.873 -1.933 -0.091 C2  A1BPY 22 
A1BPY C1  C17 C  0 1 Y N N N N N 6.466  11.273 24.766 -2.449 -3.099 -0.633 C1  A1BPY 23 
A1BPY C3  C18 C  0 1 Y N N N N N 5.959  13.731 25.415 -2.495 -0.586 -0.047 C3  A1BPY 24 
A1BPY CL1 CL1 CL 0 0 N N N N N N 3.291  13.951 28.375 -4.307 1.914  -2.592 CL1 A1BPY 25 
A1BPY CL  CL2 CL 0 0 N N N N N N 6.235  17.702 25.857 -3.169 2.267  2.677  CL  A1BPY 26 
A1BPY H17 H1  H  0 1 N N N N N N 10.683 15.675 16.549 4.833  0.278  -2.810 H17 A1BPY 27 
A1BPY H16 H2  H  0 1 N N N N N N 11.110 14.560 17.804 6.028  1.428  -3.080 H16 A1BPY 28 
A1BPY H5  H3  H  0 1 N N N N N N 7.061  15.342 24.510 -2.116 -0.302 2.048  H5  A1BPY 29 
A1BPY H6  H4  H  0 1 N N N N N N 4.350  16.486 27.618 -4.115 2.905  0.070  H6  A1BPY 30 
A1BPY H7  H5  H  0 1 N N N N N N 4.653  12.376 26.453 -3.019 -0.581 -2.130 H7  A1BPY 31 
A1BPY H8  H6  H  0 1 N N N N N N 8.451  14.760 24.419 0.942  -1.895 1.770  H8  A1BPY 32 
A1BPY H9  H7  H  0 1 N N N N N N 9.744  13.722 23.730 -0.207 -0.549 1.575  H9  A1BPY 33 
A1BPY H12 H8  H  0 1 N N N N N N 12.274 16.725 22.702 4.064  -0.793 2.122  H12 A1BPY 34 
A1BPY H13 H9  H  0 1 N N N N N N 11.894 15.060 22.146 4.013  0.625  3.196  H13 A1BPY 35 
A1BPY H   H10 H  0 1 N N N N N N 10.681 14.786 19.884 4.751  -0.549 -0.246 H   A1BPY 36 
A1BPY H18 H11 H  0 1 N N N N N N 8.857  17.155 20.563 2.888  1.832  -0.675 H18 A1BPY 37 
A1BPY H19 H12 H  0 1 N N N N N N 8.313  15.543 19.988 2.896  0.308  -1.597 H19 A1BPY 38 
A1BPY H14 H13 H  0 1 N N N N N N 11.330 17.680 20.662 4.512  2.099  1.254  H14 A1BPY 39 
A1BPY H15 H14 H  0 1 N N N N N N 12.521 16.412 20.212 5.792  0.888  1.501  H15 A1BPY 40 
A1BPY H10 H15 H  0 1 N N N N N N 9.925  17.277 22.884 1.731  -0.108 2.415  H10 A1BPY 41 
A1BPY H11 H16 H  0 1 N N N N N N 10.198 15.723 23.742 2.129  1.562  1.941  H11 A1BPY 42 
A1BPY H2  H17 H  0 1 N N N N N N 9.487  9.984  22.879 1.447  -4.330 -0.321 H2  A1BPY 43 
A1BPY H3  H18 H  0 1 N N N N N N 9.449  11.507 21.926 1.199  -3.931 1.396  H3  A1BPY 44 
A1BPY H1  H19 H  0 1 N N N N N N 10.354 11.439 23.477 0.452  -5.391 0.705  H1  A1BPY 45 
A1BPY H4  H20 H  0 1 N N N N N N 5.613  10.833 25.262 -3.424 -3.170 -1.092 H4  A1BPY 46 
# 
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 
A1BPY C   N   SING N N 1  
A1BPY N   N1  SING Y N 2  
A1BPY N1  C1  DOUB Y N 3  
A1BPY C1  C2  SING Y N 4  
A1BPY C3  C2  SING N N 5  
A1BPY C3  C4  DOUB Y N 6  
A1BPY C4  C5  SING Y N 7  
A1BPY CL  C5  SING N N 8  
A1BPY C5  C6  DOUB Y N 9  
A1BPY C6  C7  SING Y N 10 
A1BPY CL1 C7  SING N N 11 
A1BPY C7  C8  DOUB Y N 12 
A1BPY C8  C3  SING Y N 13 
A1BPY C2  C9  DOUB Y N 14 
A1BPY N   C9  SING Y N 15 
A1BPY C9  C10 SING N N 16 
A1BPY C10 C11 SING N N 17 
A1BPY O   C11 DOUB N N 18 
A1BPY C11 N2  SING N N 19 
A1BPY N2  C12 SING N N 20 
A1BPY C12 C13 SING N N 21 
A1BPY C13 C14 SING N N 22 
A1BPY C14 C15 SING N N 23 
A1BPY C15 C16 SING N N 24 
A1BPY N3  C16 SING N N 25 
A1BPY C16 O1  DOUB N N 26 
A1BPY C17 C15 SING N N 27 
A1BPY N2  C17 SING N N 28 
A1BPY N3  H17 SING N N 29 
A1BPY N3  H16 SING N N 30 
A1BPY C4  H5  SING N N 31 
A1BPY C6  H6  SING N N 32 
A1BPY C8  H7  SING N N 33 
A1BPY C10 H8  SING N N 34 
A1BPY C10 H9  SING N N 35 
A1BPY C13 H12 SING N N 36 
A1BPY C13 H13 SING N N 37 
A1BPY C15 H   SING N N 38 
A1BPY C17 H18 SING N N 39 
A1BPY C17 H19 SING N N 40 
A1BPY C14 H14 SING N N 41 
A1BPY C14 H15 SING N N 42 
A1BPY C12 H10 SING N N 43 
A1BPY C12 H11 SING N N 44 
A1BPY C   H2  SING N N 45 
A1BPY C   H3  SING N N 46 
A1BPY C   H1  SING N N 47 
A1BPY C1  H4  SING N N 48 
# 
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 
A1BPY SMILES           ACDLabs              14.52   "Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N1CCCC(C1)C(N)=O"                                                                                                      
A1BPY InChI            InChI                1.06    "InChI=1S/C18H20Cl2N4O2/c1-23-16(8-17(25)24-4-2-3-11(10-24)18(21)26)15(9-22-23)12-5-13(19)7-14(20)6-12/h5-7,9,11H,2-4,8,10H2,1H3,(H2,21,26)/t11-/m0/s1" 
A1BPY InChIKey         InChI                1.06    CSGCLFRVJTXKQJ-NSHDSACASA-N                                                                                                                             
A1BPY SMILES_CANONICAL CACTVS               3.385   "Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                                 
A1BPY SMILES           CACTVS               3.385   "Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N3CCC[CH](C3)C(N)=O"                                                                                                   
A1BPY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c(c(cn1)c2cc(cc(c2)Cl)Cl)CC(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                               
A1BPY SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c(c(cn1)c2cc(cc(c2)Cl)Cl)CC(=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 
A1BPY "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-{[4-(3,5-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]acetyl}piperidine-3-carboxamide"           
A1BPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[2-[4-[3,5-bis(chloranyl)phenyl]-2-methyl-pyrazol-3-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 
A1BPY "Create component" 2025-01-13 RCSB 
A1BPY "Initial release"  2025-02-26 RCSB 
# 
