data_A1B4X
# 
_chem_comp.id                                    A1B4X 
_chem_comp.name                                  "(3S)-1-[(1-methyl-1H-indazol-6-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                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                     A1B4X 
_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        7I6I 
_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 
A1B4X N1  N1  N 0 1 Y N N N N N 8.845  8.016  24.246 -4.718 1.247  -0.813 N1  A1B4X 1  
A1B4X N3  N2  N 0 1 N N N N N N 11.795 13.691 18.039 4.978  2.062  -0.620 N3  A1B4X 2  
A1B4X C4  C1  C 0 1 Y N N N N N 8.327  12.541 24.923 -1.671 -2.020 0.146  C4  A1B4X 3  
A1B4X C5  C2  C 0 1 Y N N N N N 9.331  12.599 23.954 -1.080 -0.977 0.848  C5  A1B4X 4  
A1B4X C6  C3  C 0 1 N N N N N N 9.909  13.938 23.562 0.204  -1.219 1.599  C6  A1B4X 5  
A1B4X C7  C4  C 0 1 N N N N N N 10.612 13.898 21.203 1.883  0.401  0.691  C7  A1B4X 6  
A1B4X C8  C5  C 0 1 N N R N N N 11.711 14.512 20.329 3.302  0.401  0.120  C8  A1B4X 7  
A1B4X C10 C6  C 0 1 N N N N N N 13.004 13.722 20.577 3.296  -0.366 -1.207 C10 A1B4X 8  
A1B4X C13 C7  C 0 1 Y N N N N N 9.817  11.406 23.413 -1.647 0.266  0.864  C13 A1B4X 9  
A1B4X O1  O1  O 0 1 N N N N N N 12.562 13.783 24.263 1.265  -3.038 0.067  O1  A1B4X 10 
A1B4X C12 C8  C 0 1 N N N N N N 12.298 13.825 23.067 1.822  -1.963 -0.008 C12 A1B4X 11 
A1B4X C11 C9  C 0 1 N N N N N N 13.412 13.859 22.048 3.014  -1.841 -0.913 C11 A1B4X 12 
A1B4X C9  C10 C 0 1 N N N N N N 11.344 14.634 18.858 3.752  1.819  -0.117 C9  A1B4X 13 
A1B4X O   O2  O 0 1 N N N N N N 10.635 15.560 18.462 3.010  2.743  0.145  O   A1B4X 14 
A1B4X N2  N3  N 0 1 N N N N N N 11.022 13.873 22.613 1.343  -0.952 0.719  N2  A1B4X 15 
A1B4X C3  C11 C 0 1 Y N N N N N 7.812  11.331 25.355 -2.834 -1.824 -0.543 C3  A1B4X 16 
A1B4X C14 C12 C 0 1 Y N N N N N 9.308  10.189 23.853 -2.832 0.496  0.171  C14 A1B4X 17 
A1B4X N   N4  N 0 1 Y N N N N N 9.612  8.896  23.538 -3.631 1.596  -0.005 N   A1B4X 18 
A1B4X C   C13 C 0 1 N N N N N N 10.653 8.397  22.646 -3.385 2.925  0.561  C   A1B4X 19 
A1B4X C2  C14 C 0 1 Y N N N N N 8.298  10.134 24.824 -3.434 -0.560 -0.541 C2  A1B4X 20 
A1B4X C1  C15 C 0 1 Y N N N N N 8.061  8.746  25.012 -4.641 -0.009 -1.149 C1  A1B4X 21 
A1B4X H12 H1  H 0 1 N N N N N N 11.561 13.719 17.067 5.571  1.324  -0.829 H12 A1B4X 22 
A1B4X H11 H2  H 0 1 N N N N N N 12.369 12.953 18.394 5.268  2.975  -0.772 H11 A1B4X 23 
A1B4X H6  H3  H 0 1 N N N N N N 7.945  13.459 25.344 -1.207 -2.995 0.145  H6  A1B4X 24 
A1B4X H8  H4  H 0 1 N N N N N N 9.106  14.537 23.107 0.249  -0.557 2.464  H8  A1B4X 25 
A1B4X H7  H5  H 0 1 N N N N N N 10.267 14.437 24.475 0.238  -2.256 1.934  H7  A1B4X 26 
A1B4X H10 H6  H 0 1 N N N N N N 10.415 12.870 20.866 1.902  0.802  1.705  H10 A1B4X 27 
A1B4X H9  H7  H 0 1 N N N N N N 9.695  14.498 21.104 1.244  1.028  0.068  H9  A1B4X 28 
A1B4X H   H8  H 0 1 N N N N N N 11.884 15.532 20.703 3.978  -0.087 0.822  H   A1B4X 29 
A1B4X H14 H9  H 0 1 N N N N N N 12.837 12.661 20.340 2.519  0.034  -1.859 H14 A1B4X 30 
A1B4X H13 H10 H 0 1 N N N N N N 13.805 14.119 19.936 4.268  -0.267 -1.692 H13 A1B4X 31 
A1B4X H17 H11 H 0 1 N N N N N N 10.586 11.429 22.655 -1.177 1.068  1.414  H17 A1B4X 32 
A1B4X H16 H12 H 0 1 N N N N N N 14.102 13.034 22.281 2.814  -2.365 -1.848 H16 A1B4X 33 
A1B4X H15 H13 H 0 1 N N N N N N 13.937 14.819 22.160 3.884  -2.286 -0.429 H15 A1B4X 34 
A1B4X H5  H14 H 0 1 N N N N N N 7.034  11.312 26.103 -3.287 -2.639 -1.086 H5  A1B4X 35 
A1B4X H2  H15 H 0 1 N N N N N N 10.668 7.298  22.678 -3.862 2.997  1.538  H2  A1B4X 36 
A1B4X H3  H16 H 0 1 N N N N N N 10.447 8.731  21.619 -2.311 3.080  0.669  H3  A1B4X 37 
A1B4X H1  H17 H 0 1 N N N N N N 11.630 8.786  22.969 -3.797 3.684  -0.102 H1  A1B4X 38 
A1B4X H4  H18 H 0 1 N N N N N N 7.330  8.341  25.696 -5.344 -0.547 -1.767 H4  A1B4X 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 
A1B4X C   N   SING N N 1  
A1B4X N   N1  SING Y N 2  
A1B4X N1  C1  DOUB Y N 3  
A1B4X C1  C2  SING Y N 4  
A1B4X C2  C3  DOUB Y N 5  
A1B4X C3  C4  SING Y N 6  
A1B4X C4  C5  DOUB Y N 7  
A1B4X C5  C6  SING N N 8  
A1B4X C6  N2  SING N N 9  
A1B4X N2  C7  SING N N 10 
A1B4X C7  C8  SING N N 11 
A1B4X C9  C8  SING N N 12 
A1B4X N3  C9  SING N N 13 
A1B4X O   C9  DOUB N N 14 
A1B4X C8  C10 SING N N 15 
A1B4X C10 C11 SING N N 16 
A1B4X C11 C12 SING N N 17 
A1B4X N2  C12 SING N N 18 
A1B4X C12 O1  DOUB N N 19 
A1B4X C13 C5  SING Y N 20 
A1B4X C14 C13 DOUB Y N 21 
A1B4X C2  C14 SING Y N 22 
A1B4X N   C14 SING Y N 23 
A1B4X N3  H12 SING N N 24 
A1B4X N3  H11 SING N N 25 
A1B4X C4  H6  SING N N 26 
A1B4X C6  H8  SING N N 27 
A1B4X C6  H7  SING N N 28 
A1B4X C7  H10 SING N N 29 
A1B4X C7  H9  SING N N 30 
A1B4X C8  H   SING N N 31 
A1B4X C10 H14 SING N N 32 
A1B4X C10 H13 SING N N 33 
A1B4X C13 H17 SING N N 34 
A1B4X C11 H16 SING N N 35 
A1B4X C11 H15 SING N N 36 
A1B4X C3  H5  SING N N 37 
A1B4X C   H2  SING N N 38 
A1B4X C   H3  SING N N 39 
A1B4X C   H1  SING N N 40 
A1B4X C1  H4  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 
A1B4X SMILES           ACDLabs              14.52   "NC(=O)C1CCC(=O)N(C1)Cc1ccc2cnn(C)c2c1"                                                                                                
A1B4X InChI            InChI                1.06    "InChI=1S/C15H18N4O2/c1-18-13-6-10(2-3-11(13)7-17-18)8-19-9-12(15(16)21)4-5-14(19)20/h2-3,6-7,12H,4-5,8-9H2,1H3,(H2,16,21)/t12-/m0/s1" 
A1B4X InChIKey         InChI                1.06    ICAOAIIRHBCCAZ-LBPRGKRZSA-N                                                                                                            
A1B4X SMILES_CANONICAL CACTVS               3.385   "Cn1ncc2ccc(CN3C[C@@H](CCC3=O)C(N)=O)cc12"                                                                                             
A1B4X SMILES           CACTVS               3.385   "Cn1ncc2ccc(CN3C[CH](CCC3=O)C(N)=O)cc12"                                                                                               
A1B4X SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2cc(ccc2cn1)CN3C[C@@H](CCC3=O)C(=O)N"                                                                                             
A1B4X SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2cc(ccc2cn1)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 
A1B4X "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1-methyl-1H-indazol-6-yl)methyl]-6-oxopiperidine-3-carboxamide"           
A1B4X "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-1-[(1-methylindazol-6-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 
A1B4X "Create component" 2025-03-24 RCSB 
A1B4X "Initial release"  2025-04-02 RCSB 
# 
