data_A1B44
# 
_chem_comp.id                                    A1B44 
_chem_comp.name                                  "1-[(1-methyl-1H-indazol-3-yl)acetyl]azetidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 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                        272.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B44 
_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        7I6O 
_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 
A1B44 N1  N1  N 0 1 Y N N N N N 8.869  13.221 22.682 2.130  1.719  0.346  N1  A1B44 1  
A1B44 N3  N2  N 0 1 N N N N N N 11.162 15.449 17.360 -6.335 0.199  0.963  N3  A1B44 2  
A1B44 C4  C1  C 0 1 N N N N N N 9.148  15.832 20.424 -3.199 -0.011 -1.184 C4  A1B44 3  
A1B44 C5  C2  C 0 1 N N N N N N 10.468 15.593 19.658 -4.116 0.540  -0.077 C5  A1B44 4  
A1B44 C6  C3  C 0 1 N N N N N N 10.502 16.161 18.251 -5.435 -0.181 0.034  C6  A1B44 5  
A1B44 C7  C4  C 0 1 N N N N N N 11.200 16.347 20.795 -3.051 0.040  0.916  C7  A1B44 6  
A1B44 C8  C5  C 0 1 Y N N N N N 7.266  13.352 24.268 2.488  -0.485 0.357  C8  A1B44 7  
A1B44 C10 C6  C 0 1 Y N N N N N 5.602  12.705 25.868 3.540  -2.623 0.183  C10 A1B44 8  
A1B44 C13 C7  C 0 1 Y N N N N N 7.528  12.004 24.027 3.704  0.138  0.014  C13 A1B44 9  
A1B44 O1  O1  O 0 1 N N N N N N 9.930  17.216 17.975 -5.687 -1.102 -0.713 O1  A1B44 10 
A1B44 N2  N3  N 0 1 N N N N N N 9.968  16.210 21.577 -2.101 0.138  -0.209 N2  A1B44 11 
A1B44 C3  C8  C 0 1 N N N N N N 9.791  15.883 22.863 -0.766 0.298  -0.308 C3  A1B44 12 
A1B44 O   O2  O 0 1 N N N N N N 10.697 15.906 23.662 -0.240 0.345  -1.399 O   A1B44 13 
A1B44 C2  C9  C 0 1 N N N N N N 8.374  15.530 23.260 0.072  0.419  0.939  C2  A1B44 14 
A1B44 C1  C10 C 0 1 Y N N N N N 8.162  14.052 23.389 1.519  0.589  0.557  C1  A1B44 15 
A1B44 N   N4  N 0 1 Y N N N N N 8.513  11.965 23.090 3.468  1.488  0.011  N   A1B44 16 
A1B44 C   C11 C 0 1 N N N N N N 9.421  10.868 22.797 4.459  2.523  -0.293 C   A1B44 17 
A1B44 C12 C12 C 0 1 Y N N N N N 6.838  11.003 24.694 4.826  -0.646 -0.240 C12 A1B44 18 
A1B44 C11 C13 C 0 1 Y N N N N N 5.868  11.370 25.614 4.738  -2.007 -0.154 C11 A1B44 19 
A1B44 C9  C14 C 0 1 Y N N N N N 6.296  13.701 25.201 2.423  -1.880 0.438  C9  A1B44 20 
A1B44 H9  H1  H 0 1 N N N N N N 11.214 15.760 16.411 -6.133 0.936  1.560  H9  A1B44 21 
A1B44 H8  H2  H 0 1 N N N N N N 11.611 14.598 17.633 -7.183 -0.265 1.034  H8  A1B44 22 
A1B44 H6  H3  H 0 1 N N N N N N 8.533  14.932 20.572 -3.410 -1.045 -1.454 H6  A1B44 23 
A1B44 H5  H4  H 0 1 N N N N N N 8.522  16.641 20.020 -3.113 0.646  -2.050 H5  A1B44 24 
A1B44 H7  H5  H 0 1 N N N N N N 10.735 14.526 19.663 -4.225 1.625  -0.096 H7  A1B44 25 
A1B44 H11 H6  H 0 1 N N N N N N 12.071 15.819 21.211 -2.844 0.737  1.727  H11 A1B44 26 
A1B44 H10 H7  H 0 1 N N N N N N 11.480 17.383 20.555 -3.219 -0.980 1.264  H10 A1B44 27 
A1B44 H13 H8  H 0 1 N N N N N N 4.847  12.972 26.592 3.491  -3.700 0.245  H13 A1B44 28 
A1B44 H4  H9  H 0 1 N N N N N N 7.687  15.919 22.494 -0.256 1.285  1.515  H4  A1B44 29 
A1B44 H3  H10 H 0 1 N N N N N N 8.151  16.004 24.228 -0.042 -0.482 1.542  H3  A1B44 30 
A1B44 H1  H11 H 0 1 N N N N N N 10.301 11.253 22.261 4.962  2.826  0.625  H1  A1B44 31 
A1B44 H   H12 H 0 1 N N N N N N 9.742  10.397 23.738 5.193  2.128  -0.996 H   A1B44 32 
A1B44 H2  H13 H 0 1 N N N N N N 8.907  10.124 22.171 3.960  3.385  -0.736 H2  A1B44 33 
A1B44 H15 H14 H 0 1 N N N N N N 7.051  9.962  24.501 5.763  -0.180 -0.504 H15 A1B44 34 
A1B44 H14 H15 H 0 1 N N N N N N 5.313  10.606 26.139 5.611  -2.611 -0.353 H14 A1B44 35 
A1B44 H12 H16 H 0 1 N N N N N N 6.085  14.741 25.404 1.495  -2.367 0.700  H12 A1B44 36 
# 
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 
A1B44 C   N   SING N N 1  
A1B44 N   N1  SING Y N 2  
A1B44 N1  C1  DOUB Y N 3  
A1B44 C1  C2  SING N N 4  
A1B44 C2  C3  SING N N 5  
A1B44 O   C3  DOUB N N 6  
A1B44 C3  N2  SING N N 7  
A1B44 N2  C4  SING N N 8  
A1B44 C4  C5  SING N N 9  
A1B44 C5  C6  SING N N 10 
A1B44 N3  C6  SING N N 11 
A1B44 C6  O1  DOUB N N 12 
A1B44 C7  C5  SING N N 13 
A1B44 N2  C7  SING N N 14 
A1B44 C8  C1  SING Y N 15 
A1B44 C8  C9  DOUB Y N 16 
A1B44 C9  C10 SING Y N 17 
A1B44 C10 C11 DOUB Y N 18 
A1B44 C11 C12 SING Y N 19 
A1B44 C12 C13 DOUB Y N 20 
A1B44 C13 C8  SING Y N 21 
A1B44 N   C13 SING Y N 22 
A1B44 N3  H9  SING N N 23 
A1B44 N3  H8  SING N N 24 
A1B44 C4  H6  SING N N 25 
A1B44 C4  H5  SING N N 26 
A1B44 C5  H7  SING N N 27 
A1B44 C7  H11 SING N N 28 
A1B44 C7  H10 SING N N 29 
A1B44 C10 H13 SING N N 30 
A1B44 C2  H4  SING N N 31 
A1B44 C2  H3  SING N N 32 
A1B44 C   H1  SING N N 33 
A1B44 C   H   SING N N 34 
A1B44 C   H2  SING N N 35 
A1B44 C12 H15 SING N N 36 
A1B44 C11 H14 SING N N 37 
A1B44 C9  H12 SING N N 38 
# 
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 
A1B44 SMILES           ACDLabs              14.52   "NC(=O)C1CN(C1)C(=O)Cc1nn(C)c2ccccc21"                                                                          
A1B44 InChI            InChI                1.06    "InChI=1S/C14H16N4O2/c1-17-12-5-3-2-4-10(12)11(16-17)6-13(19)18-7-9(8-18)14(15)20/h2-5,9H,6-8H2,1H3,(H2,15,20)" 
A1B44 InChIKey         InChI                1.06    IHURMLZWIOZVMJ-UHFFFAOYSA-N                                                                                     
A1B44 SMILES_CANONICAL CACTVS               3.385   "Cn1nc(CC(=O)N2CC(C2)C(N)=O)c3ccccc13"                                                                          
A1B44 SMILES           CACTVS               3.385   "Cn1nc(CC(=O)N2CC(C2)C(N)=O)c3ccccc13"                                                                          
A1B44 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)CC(=O)N3CC(C3)C(=O)N"                                                                          
A1B44 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)CC(=O)N3CC(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 
A1B44 "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(1-methyl-1H-indazol-3-yl)acetyl]azetidine-3-carboxamide" 
A1B44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[2-(1-methylindazol-3-yl)ethanoyl]azetidine-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 
A1B44 "Create component" 2025-03-24 RCSB 
A1B44 "Initial release"  2025-04-02 RCSB 
# 
