data_A1BG4
# 
_chem_comp.id                                    A1BG4 
_chem_comp.name                                  "(2M)-2-[6-(methylamino)pyridin-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_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                        307.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BG4 
_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        7HP4 
_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 
A1BG4 N1  N1  N 0 1 N N N N N N -2.405  7.268 -16.031 3.604  3.287  0.362  N1  A1BG4 1  
A1BG4 N3  N2  N 0 1 Y N N N N N -8.868  3.896 -10.195 -3.679 2.215  -0.140 N3  A1BG4 2  
A1BG4 C4  C1  C 0 1 Y N N N N N -5.356  5.177 -15.676 2.957  -0.097 -0.869 C4  A1BG4 3  
A1BG4 C5  C2  C 0 1 Y N N N N N -6.107  5.615 -16.762 2.029  -0.505 0.098  C5  A1BG4 4  
A1BG4 C6  C3  C 0 1 Y N N N N N -7.449  5.028 -17.072 1.440  -1.863 0.048  C6  A1BG4 5  
A1BG4 C7  C4  C 0 1 Y N N N N N -7.714  4.607 -18.376 2.263  -2.985 0.086  C7  A1BG4 6  
A1BG4 C8  C5  C 0 1 Y N N N N N -8.930  4.056 -18.730 1.710  -4.249 0.040  C8  A1BG4 7  
A1BG4 C10 C6  C 0 1 Y N N N N N -9.693  4.302 -16.489 -0.495 -3.312 -0.083 C10 A1BG4 8  
A1BG4 C13 C7  C 0 1 Y N N N N N -8.737  4.463 -12.374 -3.022 0.119  -0.048 C13 A1BG4 9  
A1BG4 C15 C8  C 0 1 N N N N N N -8.210  5.986 -9.126  -6.202 1.836  -0.039 C15 A1BG4 10 
A1BG4 C17 C9  C 0 1 Y N N N N N -5.511  6.592 -17.556 1.668  0.385  1.108  C17 A1BG4 11 
A1BG4 C1  C10 C 0 1 N N N N N N -1.986  8.538 -16.600 4.582  3.755  -0.623 C1  A1BG4 12 
A1BG4 C2  C11 C 0 1 Y N N N N N -3.620  6.705 -16.255 3.079  2.006  0.264  C2  A1BG4 13 
A1BG4 C3  C12 C 0 1 Y N N N N N -4.118  5.715 -15.403 3.484  1.176  -0.778 C3  A1BG4 14 
A1BG4 C9  C13 C 0 1 Y N N N N N -9.920  3.902 -17.786 0.337  -4.411 -0.044 C9  A1BG4 15 
A1BG4 C11 C14 C 0 1 Y N N N N N -8.468  4.861 -16.114 0.045  -2.026 -0.032 C11 A1BG4 16 
A1BG4 C12 C15 C 0 1 N N N N N N -8.357  5.264 -14.677 -0.841 -0.847 -0.067 C12 A1BG4 17 
A1BG4 O1  O1  O 0 1 N N N N N N -7.902  6.354 -14.371 -0.364 0.269  -0.142 O1  A1BG4 18 
A1BG4 N2  N3  N 0 1 N N N N N N -8.806  4.346 -13.769 -2.178 -1.006 -0.015 N2  A1BG4 19 
A1BG4 C14 C16 C 0 1 Y N N N N N -9.024  3.460 -11.428 -2.612 1.457  -0.134 C14 A1BG4 20 
A1BG4 N4  N4  N 0 1 Y N N N N N -8.476  5.201 -10.329 -4.807 1.390  -0.060 N4  A1BG4 21 
A1BG4 C16 C17 C 0 1 Y N N N N N -8.382  5.574 -11.625 -4.379 0.102  -0.004 C16 A1BG4 22 
A1BG4 N5  N5  N 0 1 Y N N N N N -4.307  7.140 -17.329 2.190  1.594  1.156  N5  A1BG4 23 
A1BG4 H4  H1  H 0 1 N N N N N N -1.732  6.596 -16.341 3.326  3.872  1.085  H4  A1BG4 24 
A1BG4 H6  H2  H 0 1 N N N N N N -5.751  4.402 -15.036 3.257  -0.764 -1.664 H6  A1BG4 25 
A1BG4 H7  H3  H 0 1 N N N N N N -6.947  4.715 -19.129 3.335  -2.867 0.151  H7  A1BG4 26 
A1BG4 H8  H4  H 0 1 N N N N N N -9.105  3.745 -19.750 2.352  -5.117 0.069  H8  A1BG4 27 
A1BG4 H10 H5  H 0 1 N N N N N N -10.472 4.182 -15.751 -1.565 -3.446 -0.145 H10 A1BG4 28 
A1BG4 H13 H6  H 0 1 N N N N N N -8.378  5.362 -8.236  -6.581 1.891  -1.060 H13 A1BG4 29 
A1BG4 H15 H7  H 0 1 N N N N N N -7.166  6.334 -9.138  -6.802 1.128  0.533  H15 A1BG4 30 
A1BG4 H14 H8  H 0 1 N N N N N N -8.885  6.854 -9.098  -6.262 2.821  0.425  H14 A1BG4 31 
A1BG4 H17 H9  H 0 1 N N N N N N -6.060  6.935 -18.421 0.953  0.081  1.858  H17 A1BG4 32 
A1BG4 H3  H10 H 0 1 N N N N N N -0.964  8.770 -16.267 5.459  3.109  -0.600 H3  A1BG4 33 
A1BG4 H2  H11 H 0 1 N N N N N N -2.008  8.473 -17.698 4.138  3.728  -1.618 H2  A1BG4 34 
A1BG4 H1  H12 H 0 1 N N N N N N -2.670  9.332 -16.266 4.878  4.777  -0.385 H1  A1BG4 35 
A1BG4 H5  H13 H 0 1 N N N N N N -3.545  5.380 -14.551 4.209  1.520  -1.501 H5  A1BG4 36 
A1BG4 H9  H14 H 0 1 N N N N N N -10.870 3.469 -18.062 -0.085 -5.405 -0.080 H9  A1BG4 37 
A1BG4 H11 H15 H 0 1 N N N N N N -9.222  3.513 -14.134 -2.558 -1.896 0.045  H11 A1BG4 38 
A1BG4 H12 H16 H 0 1 N N N N N N -9.334  2.457 -11.682 -1.590 1.803  -0.186 H12 A1BG4 39 
A1BG4 H16 H17 H 0 1 N N N N N N -8.089  6.543 -12.001 -5.004 -0.776 0.064  H16 A1BG4 40 
# 
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 
A1BG4 C1  N1  SING N N 1  
A1BG4 N1  C2  SING N N 2  
A1BG4 C2  C3  DOUB Y N 3  
A1BG4 C3  C4  SING Y N 4  
A1BG4 C4  C5  DOUB Y N 5  
A1BG4 C5  C6  SING N N 6  
A1BG4 C6  C7  DOUB Y N 7  
A1BG4 C7  C8  SING Y N 8  
A1BG4 C8  C9  DOUB Y N 9  
A1BG4 C9  C10 SING Y N 10 
A1BG4 C10 C11 DOUB Y N 11 
A1BG4 C11 C12 SING N N 12 
A1BG4 C12 O1  DOUB N N 13 
A1BG4 C12 N2  SING N N 14 
A1BG4 N2  C13 SING N N 15 
A1BG4 C13 C14 SING Y N 16 
A1BG4 C14 N3  DOUB Y N 17 
A1BG4 N3  N4  SING Y N 18 
A1BG4 N4  C15 SING N N 19 
A1BG4 N4  C16 SING Y N 20 
A1BG4 C5  C17 SING Y N 21 
A1BG4 C17 N5  DOUB Y N 22 
A1BG4 C2  N5  SING Y N 23 
A1BG4 C6  C11 SING Y N 24 
A1BG4 C13 C16 DOUB Y N 25 
A1BG4 N1  H4  SING N N 26 
A1BG4 C4  H6  SING N N 27 
A1BG4 C7  H7  SING N N 28 
A1BG4 C8  H8  SING N N 29 
A1BG4 C10 H10 SING N N 30 
A1BG4 C15 H13 SING N N 31 
A1BG4 C15 H15 SING N N 32 
A1BG4 C15 H14 SING N N 33 
A1BG4 C17 H17 SING N N 34 
A1BG4 C1  H3  SING N N 35 
A1BG4 C1  H2  SING N N 36 
A1BG4 C1  H1  SING N N 37 
A1BG4 C3  H5  SING N N 38 
A1BG4 C9  H9  SING N N 39 
A1BG4 N2  H11 SING N N 40 
A1BG4 C14 H12 SING N N 41 
A1BG4 C16 H16 SING N N 42 
# 
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 
A1BG4 SMILES           ACDLabs              14.52   "O=C(Nc1cn(C)nc1)c1ccccc1c1ccc(NC)nc1"                                                                                     
A1BG4 InChI            InChI                1.06    "InChI=1S/C17H17N5O/c1-18-16-8-7-12(9-19-16)14-5-3-4-6-15(14)17(23)21-13-10-20-22(2)11-13/h3-11H,1-2H3,(H,18,19)(H,21,23)" 
A1BG4 InChIKey         InChI                1.06    WDDHZWPWZGDUBC-UHFFFAOYSA-N                                                                                                
A1BG4 SMILES_CANONICAL CACTVS               3.385   "CNc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                                     
A1BG4 SMILES           CACTVS               3.385   "CNc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                                     
A1BG4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(c3)C"                                                                                     
A1BG4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(c3)C"                                                                                     
# 
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 
A1BG4 "SYSTEMATIC NAME" ACDLabs              14.52   "(2M)-2-[6-(methylamino)pyridin-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
A1BG4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[6-(methylamino)pyridin-3-yl]-~{N}-(1-methylpyrazol-4-yl)benzamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BG4 "Create component" 2024-11-11 RCSB 
A1BG4 "Initial release"  2025-02-26 RCSB 
# 
