data_A1BGK
# 
_chem_comp.id                                    A1BGK 
_chem_comp.name                                  "(2P)-2-(6-methoxypyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                     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                        308.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGK 
_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        7HOX 
_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 
A1BGK N1  N1  N 0 1 N N N N N N -8.698  4.501 -13.664 2.063  1.135  0.067  N1  A1BGK 1  
A1BGK N3  N2  N 0 1 Y N N N N N -8.388  5.523 -10.252 4.812  -1.120 -0.058 N3  A1BGK 2  
A1BGK C4  C1  C 0 1 Y N N N N N -5.766  7.162 -17.175 -2.977 0.061  -1.100 C4  A1BGK 3  
A1BGK C5  C2  C 0 1 Y N N N N N -6.153  5.930 -16.651 -2.114 0.426  -0.060 C5  A1BGK 4  
A1BGK C6  C3  C 0 1 Y N N N N N -7.475  5.309 -16.991 -1.594 1.810  0.034  C6  A1BGK 5  
A1BGK C7  C4  C 0 1 Y N N N N N -7.703  4.893 -18.307 -2.474 2.884  0.130  C7  A1BGK 6  
A1BGK C8  C5  C 0 1 Y N N N N N -8.887  4.288 -18.684 -1.985 4.172  0.217  C8  A1BGK 7  
A1BGK C10 C6  C 0 1 Y N N N N N -9.679  4.453 -16.442 0.268  3.355  0.117  C10 A1BGK 8  
A1BGK C13 C7  C 0 1 Y N N N N N -8.614  4.673 -12.270 2.965  0.059  -0.022 C13 A1BGK 9  
A1BGK C15 C8  C 0 1 N N N N N N -8.192  6.410 -9.109  6.225  -1.500 -0.006 C15 A1BGK 10 
A1BGK C17 C9  C 0 1 Y N N N N N -5.227  5.287 -15.831 -1.751 -0.531 0.886  C17 A1BGK 11 
A1BGK C1  C10 C 0 1 N N N N N N -2.168  7.641 -14.304 -3.041 -4.290 0.841  C1  A1BGK 12 
A1BGK O1  O1  O 0 1 N N N N N N -2.492  7.496 -15.697 -3.489 -3.415 -0.195 O1  A1BGK 13 
A1BGK C2  C11 C 0 1 Y N N N N N -3.704  6.978 -16.019 -3.038 -2.136 -0.159 C2  A1BGK 14 
A1BGK C3  C12 C 0 1 Y N N N N N -4.544  7.707 -16.864 -3.440 -1.240 -1.142 C3  A1BGK 15 
A1BGK C9  C13 C 0 1 Y N N N N N -9.875  4.070 -17.752 -0.620 4.406  0.211  C9  A1BGK 16 
A1BGK C11 C14 C 0 1 Y N N N N N -8.487  5.064 -16.038 -0.207 2.046  0.034  C11 A1BGK 17 
A1BGK C12 C15 C 0 1 N N N N N N -8.400  5.459 -14.591 0.739  0.918  -0.060 C12 A1BGK 18 
A1BGK O2  O2  O 0 1 N N N N N N -8.098  6.600 -14.276 0.324  -0.209 -0.252 O2  A1BGK 19 
A1BGK C14 C16 C 0 1 Y N N N N N -8.757  3.689 -11.281 2.628  -1.284 -0.245 C14 A1BGK 20 
A1BGK N2  N3  N 0 1 Y N N N N N -8.623  4.186 -10.060 3.732  -1.987 -0.264 N2  A1BGK 21 
A1BGK C16 C17 C 0 1 Y N N N N N -8.376  5.853 -11.564 4.315  0.136  0.093  C16 A1BGK 22 
A1BGK N4  N4  N 0 1 Y N N N N N -4.019  5.800 -15.506 -2.212 -1.763 0.805  N4  A1BGK 23 
A1BGK H10 H1  H 0 1 N N N N N N -8.999  3.609 -14.002 2.394  2.034  0.224  H10 A1BGK 24 
A1BGK H5  H2  H 0 1 N N N N N N -6.435  7.695 -17.834 -3.277 0.780  -1.848 H5  A1BGK 25 
A1BGK H6  H3  H 0 1 N N N N N N -6.933  5.049 -19.048 -3.540 2.710  0.134  H6  A1BGK 26 
A1BGK H7  H4  H 0 1 N N N N N N -9.037  3.986 -19.710 -2.672 5.003  0.291  H7  A1BGK 27 
A1BGK H9  H5  H 0 1 N N N N N N -10.459 4.278 -15.716 1.332  3.545  0.118  H9  A1BGK 28 
A1BGK H12 H6  H 0 1 N N N N N N -8.267  5.830 -8.177  6.498  -1.746 1.020  H12 A1BGK 29 
A1BGK H14 H7  H 0 1 N N N N N N -7.197  6.875 -9.172  6.392  -2.368 -0.645 H14 A1BGK 30 
A1BGK H13 H8  H 0 1 N N N N N N -8.964  7.194 -9.116  6.838  -0.669 -0.356 H13 A1BGK 31 
A1BGK H16 H9  H 0 1 N N N N N N -5.491  4.319 -15.431 -1.086 -0.261 1.692  H16 A1BGK 32 
A1BGK H2  H10 H 0 1 N N N N N N -1.160  8.071 -14.204 -3.475 -5.279 0.695  H2  A1BGK 33 
A1BGK H1  H11 H 0 1 N N N N N N -2.900  8.308 -13.825 -1.954 -4.363 0.811  H1  A1BGK 34 
A1BGK H3  H12 H 0 1 N N N N N N -2.196  6.655 -13.817 -3.352 -3.897 1.809  H3  A1BGK 35 
A1BGK H4  H13 H 0 1 N N N N N N -4.243  8.666 -17.259 -4.114 -1.554 -1.925 H4  A1BGK 36 
A1BGK H8  H14 H 0 1 N N N N N N -10.802 3.600 -18.046 -0.249 5.418  0.279  H8  A1BGK 37 
A1BGK H11 H15 H 0 1 N N N N N N -8.953  2.648 -11.490 1.629  -1.672 -0.378 H11 A1BGK 38 
A1BGK H15 H16 H 0 1 N N N N N N -8.214  6.835 -11.982 4.891  1.032  0.271  H15 A1BGK 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 
A1BGK C1  O1  SING N N 1  
A1BGK O1  C2  SING N N 2  
A1BGK C2  C3  DOUB Y N 3  
A1BGK C3  C4  SING Y N 4  
A1BGK C4  C5  DOUB Y N 5  
A1BGK C5  C6  SING N N 6  
A1BGK C6  C7  DOUB Y N 7  
A1BGK C7  C8  SING Y N 8  
A1BGK C8  C9  DOUB Y N 9  
A1BGK C9  C10 SING Y N 10 
A1BGK C10 C11 DOUB Y N 11 
A1BGK C11 C12 SING N N 12 
A1BGK C12 O2  DOUB N N 13 
A1BGK C12 N1  SING N N 14 
A1BGK N1  C13 SING N N 15 
A1BGK C13 C14 SING Y N 16 
A1BGK C14 N2  DOUB Y N 17 
A1BGK N2  N3  SING Y N 18 
A1BGK N3  C15 SING N N 19 
A1BGK N3  C16 SING Y N 20 
A1BGK C5  C17 SING Y N 21 
A1BGK C17 N4  DOUB Y N 22 
A1BGK C2  N4  SING Y N 23 
A1BGK C6  C11 SING Y N 24 
A1BGK C13 C16 DOUB Y N 25 
A1BGK N1  H10 SING N N 26 
A1BGK C4  H5  SING N N 27 
A1BGK C7  H6  SING N N 28 
A1BGK C8  H7  SING N N 29 
A1BGK C10 H9  SING N N 30 
A1BGK C15 H12 SING N N 31 
A1BGK C15 H14 SING N N 32 
A1BGK C15 H13 SING N N 33 
A1BGK C17 H16 SING N N 34 
A1BGK C1  H2  SING N N 35 
A1BGK C1  H1  SING N N 36 
A1BGK C1  H3  SING N N 37 
A1BGK C3  H4  SING N N 38 
A1BGK C9  H8  SING N N 39 
A1BGK C14 H11 SING N N 40 
A1BGK C16 H15 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 
A1BGK SMILES           ACDLabs              14.52   "O=C(Nc1cn(C)nc1)c1ccccc1c1ccc(OC)nc1"                                                                             
A1BGK InChI            InChI                1.06    "InChI=1S/C17H16N4O2/c1-21-11-13(10-19-21)20-17(22)15-6-4-3-5-14(15)12-7-8-16(23-2)18-9-12/h3-11H,1-2H3,(H,20,22)" 
A1BGK InChIKey         InChI                1.06    FCFUOJDSXTXYGT-UHFFFAOYSA-N                                                                                        
A1BGK SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                             
A1BGK SMILES           CACTVS               3.385   "COc1ccc(cn1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                             
A1BGK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2ccccc2c3ccc(nc3)OC"                                                                             
A1BGK SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2ccccc2c3ccc(nc3)OC"                                                                             
# 
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 
A1BGK "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(6-methoxypyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
A1BGK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(6-methoxypyridin-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 
A1BGK "Create component" 2024-11-11 RCSB 
A1BGK "Initial release"  2025-02-26 RCSB 
# 
