data_A1BQ7
# 
_chem_comp.id                                    A1BQ7 
_chem_comp.name                                  "(3S)-1-(1H-pyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        273.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQ7 
_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        7HZS 
_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 
A1BQ7 N1  N1  N 0 1 N N N N N N 8.488  15.408 21.508 0.891  0.411  -0.594 N1  A1BQ7 1  
A1BQ7 N3  N2  N 0 1 Y N N N N N 5.459  13.105 25.816 -4.476 -1.002 0.959  N3  A1BQ7 2  
A1BQ7 C4  C1  C 0 1 N N N N N N 9.484  15.848 22.503 0.778  1.712  0.080  C4  A1BQ7 3  
A1BQ7 C5  C2  C 0 1 N N N N N N 7.539  14.485 21.729 -0.212 -0.266 -0.970 C5  A1BQ7 4  
A1BQ7 C6  C3  C 0 1 Y N N N N N 7.539  13.738 23.033 -1.552 0.257  -0.629 C6  A1BQ7 5  
A1BQ7 C7  C4  C 0 1 Y N N N N N 8.595  12.863 23.294 -1.920 1.561  -0.953 C7  A1BQ7 6  
A1BQ7 C8  C5  C 0 1 Y N N N N N 8.519  12.019 24.393 -3.187 2.013  -0.616 C8  A1BQ7 7  
A1BQ7 C10 C6  C 0 1 Y N N N N N 5.289  14.519 24.206 -2.504 -1.886 0.493  C10 A1BQ7 8  
A1BQ7 N   N3  N 0 1 N N N N N N 10.801 15.468 17.387 4.680  -1.805 -0.356 N   A1BQ7 9  
A1BQ7 C   C7  C 0 1 N N N N N N 10.167 16.299 18.203 4.434  -0.600 0.195  C   A1BQ7 10 
A1BQ7 O   O1  O 0 1 N N N N N N 9.732  17.394 17.833 5.354  0.137  0.478  O   A1BQ7 11 
A1BQ7 C1  C8  C 0 1 N N S N N N 9.991  15.826 19.635 3.014  -0.169 0.460  C1  A1BQ7 12 
A1BQ7 C11 C9  C 0 1 Y N N N N N 6.466  13.774 23.945 -2.506 -0.553 0.027  C11 A1BQ7 13 
A1BQ7 C12 C10 C 0 1 N N N N N N 8.623  16.129 20.239 2.230  -0.134 -0.855 C12 A1BQ7 14 
A1BQ7 C2  C11 C 0 1 N N N N N N 11.019 16.446 20.593 3.013  1.232  1.087  C2  A1BQ7 15 
A1BQ7 C3  C12 C 0 1 N N N N N N 10.907 15.778 21.964 1.575  1.661  1.388  C3  A1BQ7 16 
A1BQ7 C9  C13 C 0 1 Y N N N N N 6.520  12.868 25.017 -3.770 -0.010 0.331  C9  A1BQ7 17 
A1BQ7 N2  N4  N 0 1 Y N N N N N 7.487  11.977 25.246 -4.055 1.242  -0.001 N2  A1BQ7 18 
A1BQ7 N4  N5  N 0 1 Y N N N N N 4.701  14.127 25.321 -3.659 -2.136 1.040  N4  A1BQ7 19 
A1BQ7 O1  O2  O 0 1 N N N N N N 6.657  14.261 20.933 -0.104 -1.306 -1.590 O1  A1BQ7 20 
A1BQ7 H1  H1  H 0 1 N N N N N N 5.256  12.601 26.656 -5.384 -0.930 1.293  H1  A1BQ7 21 
A1BQ7 H9  H2  H 0 1 N N N N N N 9.409  15.201 23.389 1.181  2.493  -0.563 H9  A1BQ7 22 
A1BQ7 H8  H3  H 0 1 N N N N N N 9.264  16.887 22.788 -0.270 1.921  0.297  H8  A1BQ7 23 
A1BQ7 H10 H4  H 0 1 N N N N N N 9.461  12.843 22.648 -1.225 2.213  -1.461 H10 A1BQ7 24 
A1BQ7 H11 H5  H 0 1 N N N N N N 9.348  11.351 24.573 -3.467 3.026  -0.866 H11 A1BQ7 25 
A1BQ7 H12 H6  H 0 1 N N N N N N 4.919  15.310 23.571 -1.680 -2.580 0.413  H12 A1BQ7 26 
A1BQ7 H2  H7  H 0 1 N N N N N N 10.943 15.719 16.429 3.944  -2.394 -0.582 H2  A1BQ7 27 
A1BQ7 H3  H8  H 0 1 N N N N N N 11.137 14.590 17.729 5.594  -2.082 -0.526 H3  A1BQ7 28 
A1BQ7 H   H9  H 0 1 N N N N N N 10.133 14.735 19.652 2.542  -0.873 1.144  H   A1BQ7 29 
A1BQ7 H14 H10 H 0 1 N N N N N N 7.834  15.804 19.545 2.141  -1.145 -1.254 H14 A1BQ7 30 
A1BQ7 H13 H11 H 0 1 N N N N N N 8.531  17.210 20.418 2.749  0.500  -1.574 H13 A1BQ7 31 
A1BQ7 H5  H12 H 0 1 N N N N N N 12.032 16.293 20.192 3.588  1.216  2.013  H5  A1BQ7 32 
A1BQ7 H4  H13 H 0 1 N N N N N N 10.823 17.524 20.693 3.464  1.941  0.392  H4  A1BQ7 33 
A1BQ7 H7  H14 H 0 1 N N N N N N 11.203 14.723 21.873 1.579  2.646  1.854  H7  A1BQ7 34 
A1BQ7 H6  H15 H 0 1 N N N N N N 11.581 16.289 22.667 1.115  0.940  2.063  H6  A1BQ7 35 
# 
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 
A1BQ7 N   C   SING N N 1  
A1BQ7 O   C   DOUB N N 2  
A1BQ7 C   C1  SING N N 3  
A1BQ7 C1  C2  SING N N 4  
A1BQ7 C2  C3  SING N N 5  
A1BQ7 C3  C4  SING N N 6  
A1BQ7 C4  N1  SING N N 7  
A1BQ7 N1  C5  SING N N 8  
A1BQ7 C5  O1  DOUB N N 9  
A1BQ7 C6  C5  SING N N 10 
A1BQ7 C6  C7  DOUB Y N 11 
A1BQ7 C7  C8  SING Y N 12 
A1BQ7 C8  N2  DOUB Y N 13 
A1BQ7 N2  C9  SING Y N 14 
A1BQ7 C9  N3  SING Y N 15 
A1BQ7 N3  N4  SING Y N 16 
A1BQ7 N4  C10 DOUB Y N 17 
A1BQ7 C10 C11 SING Y N 18 
A1BQ7 C11 C6  SING Y N 19 
A1BQ7 C9  C11 DOUB Y N 20 
A1BQ7 C12 N1  SING N N 21 
A1BQ7 C1  C12 SING N N 22 
A1BQ7 N3  H1  SING N N 23 
A1BQ7 C4  H9  SING N N 24 
A1BQ7 C4  H8  SING N N 25 
A1BQ7 C7  H10 SING N N 26 
A1BQ7 C8  H11 SING N N 27 
A1BQ7 C10 H12 SING N N 28 
A1BQ7 N   H2  SING N N 29 
A1BQ7 N   H3  SING N N 30 
A1BQ7 C1  H   SING N N 31 
A1BQ7 C12 H14 SING N N 32 
A1BQ7 C12 H13 SING N N 33 
A1BQ7 C2  H5  SING N N 34 
A1BQ7 C2  H4  SING N N 35 
A1BQ7 C3  H7  SING N N 36 
A1BQ7 C3  H6  SING N N 37 
# 
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 
A1BQ7 SMILES           ACDLabs              14.52   "NC(=O)C1CCCN(C1)C(=O)c1ccnc2[NH]ncc12"                                                                                               
A1BQ7 InChI            InChI                1.06    "InChI=1S/C13H15N5O2/c14-11(19)8-2-1-5-18(7-8)13(20)9-3-4-15-12-10(9)6-16-17-12/h3-4,6,8H,1-2,5,7H2,(H2,14,19)(H,15,16,17)/t8-/m0/s1" 
A1BQ7 InChIKey         InChI                1.06    VGFDAVBEVLFUNW-QMMMGPOBSA-N                                                                                                           
A1BQ7 SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@H]1CCCN(C1)C(=O)c2ccnc3[nH]ncc23"                                                                                           
A1BQ7 SMILES           CACTVS               3.385   "NC(=O)[CH]1CCCN(C1)C(=O)c2ccnc3[nH]ncc23"                                                                                            
A1BQ7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnc2c(c1C(=O)N3CCC[C@@H](C3)C(=O)N)cn[nH]2"                                                                                        
A1BQ7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnc2c(c1C(=O)N3CCCC(C3)C(=O)N)cn[nH]2"                                                                                             
# 
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 
A1BQ7 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-(1H-pyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxamide"        
A1BQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-(1~{H}-pyrazolo[3,4-b]pyridin-4-ylcarbonyl)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 
A1BQ7 "Create component" 2025-01-14 RCSB 
A1BQ7 "Initial release"  2025-02-12 RCSB 
# 
