data_A1BG8
# 
_chem_comp.id                                    A1BG8 
_chem_comp.name                                  "N-(1-methyl-1H-pyrazol-4-yl)-2-(2-methylpyrimidin-5-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 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                        293.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BG8 
_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        7HP1 
_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 
A1BG8 N1  N1  N 0 1 Y N N N N N -4.450  7.317 -17.150 -2.035 2.285  -1.001 N1  A1BG8 1  
A1BG8 N3  N2  N 0 1 Y N N N N N -8.888  3.932 -10.214 3.882  1.636  0.162  N3  A1BG8 2  
A1BG8 C4  C1  C 0 1 Y N N N N N -6.223  5.744 -16.781 -2.266 0.158  -0.045 C4  A1BG8 3  
A1BG8 C5  C2  C 0 1 Y N N N N N -7.554  5.165 -17.135 -1.969 -1.294 -0.042 C5  A1BG8 4  
A1BG8 C6  C3  C 0 1 Y N N N N N -7.796  4.797 -18.461 -3.006 -2.220 -0.094 C6  A1BG8 5  
A1BG8 C7  C4  C 0 1 Y N N N N N -8.995  4.233 -18.847 -2.725 -3.572 -0.091 C7  A1BG8 6  
A1BG8 C8  C5  C 0 1 Y N N N N N -9.976  4.002 -17.909 -1.415 -4.016 -0.036 C8  A1BG8 7  
A1BG8 C10 C6  C 0 1 Y N N N N N -8.556  4.912 -16.176 -0.637 -1.744 0.008  C10 A1BG8 8  
A1BG8 C13 C7  C 0 1 Y N N N N N -9.052  3.485 -11.449 2.683  1.114  0.154  C13 A1BG8 9  
A1BG8 C15 C8  C 0 1 Y N N N N N -8.357  5.573 -11.672 4.130  -0.572 -0.041 C15 A1BG8 10 
A1BG8 C1  C9  C 0 1 N N N N N N -2.441  7.286 -15.773 -3.105 4.258  -0.055 C1  A1BG8 11 
A1BG8 C2  C10 C 0 1 Y N N N N N -3.781  6.738 -16.143 -2.803 2.782  -0.051 C2  A1BG8 12 
A1BG8 C3  C11 C 0 1 Y N N N N N -5.649  6.810 -17.463 -1.744 0.996  -1.035 C3  A1BG8 13 
A1BG8 C9  C12 C 0 1 Y N N N N N -9.760  4.334 -16.589 -0.373 -3.113 0.017  C9  A1BG8 14 
A1BG8 C11 C13 C 0 1 N N N N N N -8.423  5.262 -14.717 0.473  -0.773 0.058  C11 A1BG8 15 
A1BG8 O1  O1  O 0 1 N N N N N N -7.994  6.353 -14.372 0.238  0.415  0.170  O1  A1BG8 16 
A1BG8 N2  N3  N 0 1 N N N N N N -8.812  4.318 -13.810 1.748  -1.203 -0.020 N2  A1BG8 17 
A1BG8 C12 C14 C 0 1 Y N N N N N -8.745  4.461 -12.412 2.807  -0.277 0.027  C12 A1BG8 18 
A1BG8 N4  N4  N 0 1 Y N N N N N -8.458  5.222 -10.367 4.816  0.598  0.040  N4  A1BG8 19 
A1BG8 C14 C15 C 0 1 N N N N N N -8.172  6.047 -9.195  6.273  0.748  0.007  C14 A1BG8 20 
A1BG8 C16 C16 C 0 1 Y N N N N N -5.436  5.216 -15.765 -3.076 0.728  0.941  C16 A1BG8 21 
A1BG8 N5  N5  N 0 1 Y N N N N N -4.237  5.703 -15.432 -3.316 2.027  0.901  N5  A1BG8 22 
A1BG8 H5  H1  H 0 1 N N N N N N -7.026  4.958 -19.202 -4.031 -1.882 -0.137 H5  A1BG8 23 
A1BG8 H6  H2  H 0 1 N N N N N N -9.163  3.974 -19.882 -3.533 -4.288 -0.132 H6  A1BG8 24 
A1BG8 H7  H3  H 0 1 N N N N N N -10.915 3.560 -18.208 -1.207 -5.076 -0.034 H7  A1BG8 25 
A1BG8 H10 H4  H 0 1 N N N N N N -9.384  2.485 -11.689 1.755  1.662  0.233  H10 A1BG8 26 
A1BG8 H14 H5  H 0 1 N N N N N N -8.038  6.529 -12.061 4.560  -1.558 -0.142 H14 A1BG8 27 
A1BG8 H3  H6  H 0 1 N N N N N N -2.198  8.135 -16.429 -4.008 4.443  -0.638 H3  A1BG8 28 
A1BG8 H2  H7  H 0 1 N N N N N N -2.460  7.625 -14.727 -3.257 4.600  0.969  H2  A1BG8 29 
A1BG8 H1  H8  H 0 1 N N N N N N -1.679  6.502 -15.891 -2.269 4.799  -0.498 H1  A1BG8 30 
A1BG8 H4  H9  H 0 1 N N N N N N -6.196  7.250 -18.284 -1.115 0.596  -1.816 H4  A1BG8 31 
A1BG8 H8  H10 H 0 1 N N N N N N -10.535 4.144 -15.861 0.646  -3.467 0.060  H8  A1BG8 32 
A1BG8 H9  H11 H 0 1 N N N N N N -9.173  3.457 -14.168 1.936  -2.150 -0.110 H9  A1BG8 33 
A1BG8 H11 H12 H 0 1 N N N N N N -8.359  5.464 -8.281  6.667  0.694  1.022  H11 A1BG8 34 
A1BG8 H13 H13 H 0 1 N N N N N N -7.119  6.364 -9.218  6.706  -0.051 -0.594 H13 A1BG8 35 
A1BG8 H12 H14 H 0 1 N N N N N N -8.823  6.934 -9.204  6.528  1.713  -0.432 H12 A1BG8 36 
A1BG8 H15 H15 H 0 1 N N N N N N -5.813  4.367 -15.215 -3.500 0.116  1.724  H15 A1BG8 37 
# 
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 
A1BG8 C1  C2  SING N N 1  
A1BG8 C2  N1  DOUB Y N 2  
A1BG8 N1  C3  SING Y N 3  
A1BG8 C3  C4  DOUB Y N 4  
A1BG8 C4  C5  SING N N 5  
A1BG8 C5  C6  DOUB Y N 6  
A1BG8 C6  C7  SING Y N 7  
A1BG8 C7  C8  DOUB Y N 8  
A1BG8 C8  C9  SING Y N 9  
A1BG8 C9  C10 DOUB Y N 10 
A1BG8 C10 C11 SING N N 11 
A1BG8 C11 O1  DOUB N N 12 
A1BG8 C11 N2  SING N N 13 
A1BG8 N2  C12 SING N N 14 
A1BG8 C12 C13 SING Y N 15 
A1BG8 C13 N3  DOUB Y N 16 
A1BG8 N3  N4  SING Y N 17 
A1BG8 N4  C14 SING N N 18 
A1BG8 N4  C15 SING Y N 19 
A1BG8 C4  C16 SING Y N 20 
A1BG8 C16 N5  DOUB Y N 21 
A1BG8 C2  N5  SING Y N 22 
A1BG8 C5  C10 SING Y N 23 
A1BG8 C12 C15 DOUB Y N 24 
A1BG8 C6  H5  SING N N 25 
A1BG8 C7  H6  SING N N 26 
A1BG8 C8  H7  SING N N 27 
A1BG8 C13 H10 SING N N 28 
A1BG8 C15 H14 SING N N 29 
A1BG8 C1  H3  SING N N 30 
A1BG8 C1  H2  SING N N 31 
A1BG8 C1  H1  SING N N 32 
A1BG8 C3  H4  SING N N 33 
A1BG8 C9  H8  SING N N 34 
A1BG8 N2  H9  SING N N 35 
A1BG8 C14 H11 SING N N 36 
A1BG8 C14 H13 SING N N 37 
A1BG8 C14 H12 SING N N 38 
A1BG8 C16 H15 SING N N 39 
# 
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 
A1BG8 SMILES           ACDLabs              14.52   "O=C(Nc1cn(C)nc1)c1ccccc1c1cnc(C)nc1"                                                                          
A1BG8 InChI            InChI                1.06    "InChI=1S/C16H15N5O/c1-11-17-7-12(8-18-11)14-5-3-4-6-15(14)16(22)20-13-9-19-21(2)10-13/h3-10H,1-2H3,(H,20,22)" 
A1BG8 InChIKey         InChI                1.06    WYOZJAIIAKMJNP-UHFFFAOYSA-N                                                                                    
A1BG8 SMILES_CANONICAL CACTVS               3.385   "Cn1cc(NC(=O)c2ccccc2c3cnc(C)nc3)cn1"                                                                          
A1BG8 SMILES           CACTVS               3.385   "Cn1cc(NC(=O)c2ccccc2c3cnc(C)nc3)cn1"                                                                          
A1BG8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ncc(cn1)c2ccccc2C(=O)Nc3cnn(c3)C"                                                                          
A1BG8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ncc(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 
A1BG8 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(1-methyl-1H-pyrazol-4-yl)-2-(2-methylpyrimidin-5-yl)benzamide" 
A1BG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(1-methylpyrazol-4-yl)-2-(2-methylpyrimidin-5-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 
A1BG8 "Create component" 2024-11-11 RCSB 
A1BG8 "Initial release"  2025-02-26 RCSB 
# 
