data_A1BQL
# 
_chem_comp.id                                    A1BQL 
_chem_comp.name                                  "(3S)-1-[(1-methyl-1H-indazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 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                        286.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQL 
_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        7HZH 
_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 
A1BQL N1  N1  N 0 1 Y N N N N N 10.409 12.013 22.689 2.029  1.691  0.075  N1  A1BQL 1  
A1BQL N3  N2  N 0 1 N N N N N N 11.869 14.632 17.661 -4.399 -1.878 -1.372 N3  A1BQL 2  
A1BQL C4  C1  C 0 1 N N S N N N 11.860 14.954 20.048 -2.656 -0.373 -0.469 C4  A1BQL 3  
A1BQL C5  C2  C 0 1 N N N N N N 11.496 15.429 18.652 -3.488 -1.628 -0.410 C5  A1BQL 4  
A1BQL C6  C3  C 0 1 N N N N N N 13.043 15.736 20.615 -3.574 0.855  -0.433 C6  A1BQL 5  
A1BQL C7  C4  C 0 1 N N N N N N 13.457 15.161 21.973 -2.723 2.102  -0.681 C7  A1BQL 6  
A1BQL C8  C5  C 0 1 N N N N N N 12.326 14.875 22.922 -1.514 2.082  0.210  C8  A1BQL 7  
A1BQL C10 C6  C 0 1 Y N N N N N 7.997  12.599 25.348 1.684  -1.789 0.979  C10 A1BQL 8  
A1BQL C13 C7  C 0 1 Y N N N N N 8.340  9.871  24.766 3.828  -1.358 -0.745 C13 A1BQL 9  
A1BQL O1  O1  O 0 1 N N N N N N 12.553 14.805 24.129 -0.912 3.120  0.384  O1  A1BQL 10 
A1BQL O   O2  O 0 1 N N N N N N 10.844 16.466 18.479 -3.337 -2.414 0.501  O   A1BQL 11 
A1BQL C3  C8  C 0 1 N N N N N N 10.667 14.958 21.009 -1.718 -0.318 0.738  C3  A1BQL 12 
A1BQL N2  N3  N 0 1 N N N N N N 11.080 14.742 22.403 -1.068 0.984  0.820  N2  A1BQL 13 
A1BQL C2  C9  C 0 1 N N N N N N 9.996  14.371 23.295 0.152  1.092  1.624  C2  A1BQL 14 
A1BQL C1  C10 C 0 1 Y N N N N N 9.753  12.883 23.421 1.352  0.811  0.756  C1  A1BQL 15 
A1BQL C9  C11 C 0 1 Y N N N N N 8.855  12.211 24.325 1.962  -0.495 0.528  C9  A1BQL 16 
A1BQL C14 C12 C 0 1 Y N N N N N 9.021  10.849 24.057 3.046  -0.278 -0.344 C14 A1BQL 17 
A1BQL N   N4  N 0 1 Y N N N N N 9.965  10.767 23.078 3.074  1.066  -0.613 N   A1BQL 18 
A1BQL C   C13 C 0 1 N N N N N N 10.609 9.571  22.554 4.044  1.739  -1.480 C   A1BQL 19 
A1BQL C12 C14 C 0 1 Y N N N N N 7.490  10.277 25.790 3.537  -2.614 -0.291 C12 A1BQL 20 
A1BQL C11 C15 C 0 1 Y N N N N N 7.323  11.632 26.082 2.468  -2.829 0.569  C11 A1BQL 21 
A1BQL H9  H1  H 0 1 N N N N N N 11.624 14.858 16.718 -4.520 -1.250 -2.101 H9  A1BQL 22 
A1BQL H8  H2  H 0 1 N N N N N N 12.396 13.805 17.856 -4.935 -2.686 -1.334 H8  A1BQL 23 
A1BQL H   H3  H 0 1 N N N N N N 12.187 13.908 19.954 -2.070 -0.365 -1.388 H   A1BQL 24 
A1BQL H11 H4  H 0 1 N N N N N N 13.891 15.667 19.918 -4.333 0.768  -1.211 H11 A1BQL 25 
A1BQL H10 H5  H 0 1 N N N N N N 12.755 16.790 20.740 -4.054 0.926  0.543  H10 A1BQL 26 
A1BQL H13 H6  H 0 1 N N N N N N 13.996 14.219 21.793 -2.404 2.122  -1.723 H13 A1BQL 27 
A1BQL H12 H7  H 0 1 N N N N N N 14.132 15.883 22.456 -3.315 2.993  -0.468 H12 A1BQL 28 
A1BQL H14 H8  H 0 1 N N N N N N 7.856  13.646 25.570 0.855  -1.965 1.648  H14 A1BQL 29 
A1BQL H17 H9  H 0 1 N N N N N N 8.466  8.825  24.530 4.662  -1.204 -1.414 H17 A1BQL 30 
A1BQL H7  H10 H 0 1 N N N N N N 9.973  14.156 20.716 -2.292 -0.493 1.648  H7  A1BQL 31 
A1BQL H6  H11 H 0 1 N N N N N N 10.156 15.930 20.937 -0.957 -1.092 0.638  H6  A1BQL 32 
A1BQL H5  H12 H 0 1 N N N N N N 9.072  14.837 22.922 0.228  2.099  2.035  H5  A1BQL 33 
A1BQL H4  H13 H 0 1 N N N N N N 10.227 14.765 24.296 0.116  0.369  2.439  H4  A1BQL 34 
A1BQL H2  H14 H 0 1 N N N N N N 11.420 9.861  21.870 4.903  2.054  -0.889 H2  A1BQL 35 
A1BQL H1  H15 H 0 1 N N N N N N 11.024 8.983  23.386 4.372  1.052  -2.260 H1  A1BQL 36 
A1BQL H3  H16 H 0 1 N N N N N N 9.870  8.965  22.010 3.578  2.612  -1.937 H3  A1BQL 37 
A1BQL H16 H17 H 0 1 N N N N N N 6.954  9.536  26.365 4.146  -3.448 -0.605 H16 A1BQL 38 
A1BQL H15 H18 H 0 1 N N N N N N 6.665  11.930 26.885 2.255  -3.829 0.917  H15 A1BQL 39 
# 
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 
A1BQL C   N   SING N N 1  
A1BQL N   N1  SING Y N 2  
A1BQL N1  C1  DOUB Y N 3  
A1BQL C1  C2  SING N N 4  
A1BQL C2  N2  SING N N 5  
A1BQL N2  C3  SING N N 6  
A1BQL C3  C4  SING N N 7  
A1BQL C5  C4  SING N N 8  
A1BQL N3  C5  SING N N 9  
A1BQL O   C5  DOUB N N 10 
A1BQL C4  C6  SING N N 11 
A1BQL C6  C7  SING N N 12 
A1BQL C7  C8  SING N N 13 
A1BQL N2  C8  SING N N 14 
A1BQL C8  O1  DOUB N N 15 
A1BQL C9  C1  SING Y N 16 
A1BQL C9  C10 DOUB Y N 17 
A1BQL C10 C11 SING Y N 18 
A1BQL C11 C12 DOUB Y N 19 
A1BQL C12 C13 SING Y N 20 
A1BQL C13 C14 DOUB Y N 21 
A1BQL C14 C9  SING Y N 22 
A1BQL N   C14 SING Y N 23 
A1BQL N3  H9  SING N N 24 
A1BQL N3  H8  SING N N 25 
A1BQL C4  H   SING N N 26 
A1BQL C6  H11 SING N N 27 
A1BQL C6  H10 SING N N 28 
A1BQL C7  H13 SING N N 29 
A1BQL C7  H12 SING N N 30 
A1BQL C10 H14 SING N N 31 
A1BQL C13 H17 SING N N 32 
A1BQL C3  H7  SING N N 33 
A1BQL C3  H6  SING N N 34 
A1BQL C2  H5  SING N N 35 
A1BQL C2  H4  SING N N 36 
A1BQL C   H2  SING N N 37 
A1BQL C   H1  SING N N 38 
A1BQL C   H3  SING N N 39 
A1BQL C12 H16 SING N N 40 
A1BQL C11 H15 SING N N 41 
# 
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 
A1BQL SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)Cc1nn(C)c2ccccc21"                                                                                        
A1BQL InChI            InChI                1.06    "InChI=1S/C15H18N4O2/c1-18-13-5-3-2-4-11(13)12(17-18)9-19-8-10(15(16)21)6-7-14(19)20/h2-5,10H,6-9H2,1H3,(H2,16,21)/t10-/m0/s1" 
A1BQL InChIKey         InChI                1.06    UHXKXPHIDBJBOP-JTQLQIEISA-N                                                                                                    
A1BQL SMILES_CANONICAL CACTVS               3.385   "Cn1nc(CN2C[C@H](CCC2=O)C(N)=O)c3ccccc13"                                                                                      
A1BQL SMILES           CACTVS               3.385   "Cn1nc(CN2C[CH](CCC2=O)C(N)=O)c3ccccc13"                                                                                       
A1BQL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)CN3C[C@H](CCC3=O)C(=O)N"                                                                                      
A1BQL SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)CN3CC(CCC3=O)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 
A1BQL "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1-methyl-1H-indazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide"           
A1BQL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(1-methylindazol-3-yl)methyl]-6-oxidanylidene-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 
A1BQL "Create component" 2025-01-13 RCSB 
A1BQL "Initial release"  2025-02-26 RCSB 
# 
