data_A1BGX
# 
_chem_comp.id                                    A1BGX 
_chem_comp.name                                  "(2P)-2-(5-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                    2025-05-23 
_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                     A1BGX 
_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        7HOO 
_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 
A1BGX N1  N1  N 0 1 Y N N N N N -4.039  6.058  -15.634 -1.939 1.688  -1.582 N1  A1BGX 1  
A1BGX N3  N2  N 0 1 Y N N N N N -8.925  3.859  -10.489 3.856  2.125  0.066  N3  A1BGX 2  
A1BGX C4  C1  C 0 1 Y N N N N N -5.230  5.565  -15.987 -1.490 0.464  -1.397 C4  A1BGX 3  
A1BGX C5  C2  C 0 1 Y N N N N N -6.117  6.179  -16.863 -1.966 -0.317 -0.345 C5  A1BGX 4  
A1BGX C6  C3  C 0 1 Y N N N N N -7.422  5.560  -17.249 -1.458 -1.694 -0.140 C6  A1BGX 5  
A1BGX C7  C4  C 0 1 Y N N N N N -7.635  5.213  -18.584 -2.337 -2.773 -0.141 C7  A1BGX 6  
A1BGX C8  C5  C 0 1 Y N N N N N -8.793  4.582  -18.992 -1.860 -4.054 0.050  C8  A1BGX 7  
A1BGX C10 C6  C 0 1 Y N N N N N -9.596  4.621  -16.754 0.381  -3.220 0.248  C10 A1BGX 8  
A1BGX C13 C7  C 0 1 Y N N N N N -8.748  4.595  -12.620 3.092  0.064  0.104  C13 A1BGX 9  
A1BGX C15 C8  C 0 1 N N N N N N -8.563  5.952  -9.262  6.356  1.614  0.177  C15 A1BGX 10 
A1BGX C17 C9  C 0 1 Y N N N N N -5.697  7.384  -17.428 -2.929 0.218  0.514  C17 A1BGX 11 
A1BGX C1  C10 C 0 1 N N N N N N -4.788  10.254 -17.344 -4.710 3.415  0.780  C1  A1BGX 12 
A1BGX O1  O1  O 0 1 N N N N N N -4.012  9.083  -17.580 -4.307 2.078  1.088  O1  A1BGX 13 
A1BGX C2  C11 C 0 1 Y N N N N N -4.479  7.917  -17.063 -3.372 1.514  0.279  C2  A1BGX 14 
A1BGX C3  C12 C 0 1 Y N N N N N -3.665  7.216  -16.191 -2.847 2.225  -0.791 C3  A1BGX 15 
A1BGX C9  C13 C 0 1 Y N N N N N -9.793  4.324  -18.086 -0.507 -4.277 0.244  C9  A1BGX 16 
A1BGX C11 C14 C 0 1 Y N N N N N -8.448  5.292  -16.327 -0.082 -1.920 0.051  C11 A1BGX 17 
A1BGX C12 C15 C 0 1 N N N N N N -8.375  5.587  -14.857 0.863  -0.786 0.049  C12 A1BGX 18 
A1BGX O2  O2  O 0 1 N N N N N N -7.984  6.669  -14.448 0.445  0.354  -0.004 O2  A1BGX 19 
A1BGX N2  N3  N 0 1 N N N N N N -8.740  4.570  -14.025 2.190  -1.016 0.106  N2  A1BGX 20 
A1BGX C14 C16 C 0 1 Y N N N N N -8.966  3.505  -11.765 2.752  1.424  0.047  C14 A1BGX 21 
A1BGX N4  N4  N 0 1 Y N N N N N -8.680  5.208  -10.513 4.940  1.241  0.135  N4  A1BGX 22 
A1BGX C16 C17 C 0 1 Y N N N N N -8.578  5.686  -11.776 4.446  -0.024 0.158  C16 A1BGX 23 
A1BGX H5  H1  H 0 1 N N N N N N -5.525  4.618  -15.559 -0.746 0.061  -2.068 H5  A1BGX 24 
A1BGX H6  H2  H 0 1 N N N N N N -6.875  5.444  -19.316 -3.394 -2.607 -0.291 H6  A1BGX 25 
A1BGX H7  H3  H 0 1 N N N N N N -8.913  4.291  -20.025 -2.546 -4.888 0.048  H7  A1BGX 26 
A1BGX H9  H4  H 0 1 N N N N N N -10.342 4.330  -16.029 1.436  -3.402 0.396  H9  A1BGX 27 
A1BGX H12 H5  H 0 1 N N N N N N -8.700  5.266  -8.413  6.668  1.740  1.214  H12 A1BGX 28 
A1BGX H14 H6  H 0 1 N N N N N N -7.567  6.415  -9.203  6.952  0.830  -0.289 H14 A1BGX 29 
A1BGX H13 H7  H 0 1 N N N N N N -9.334  6.736  -9.228  6.501  2.550  -0.363 H13 A1BGX 30 
A1BGX H16 H8  H 0 1 N N N N N N -6.321  7.895  -18.146 -3.319 -0.360 1.339  H16 A1BGX 31 
A1BGX H3  H9  H 0 1 N N N N N N -4.299  11.120 -17.814 -5.458 3.744  1.501  H3  A1BGX 32 
A1BGX H1  H10 H 0 1 N N N N N N -5.792  10.122 -17.774 -3.844 4.075  0.828  H1  A1BGX 33 
A1BGX H2  H11 H 0 1 N N N N N N -4.873  10.425 -16.261 -5.134 3.444  -0.224 H2  A1BGX 34 
A1BGX H4  H12 H 0 1 N N N N N N -2.692  7.618  -15.951 -3.188 3.233  -0.979 H4  A1BGX 35 
A1BGX H8  H13 H 0 1 N N N N N N -10.727 3.892  -18.415 -0.144 -5.283 0.393  H8  A1BGX 36 
A1BGX H10 H14 H 0 1 N N N N N N -9.032  3.718  -14.460 2.524  -1.926 0.149  H10 A1BGX 37 
A1BGX H11 H15 H 0 1 N N N N N N -9.146  2.496  -12.106 1.750  1.823  -0.004 H11 A1BGX 38 
A1BGX H15 H16 H 0 1 N N N N N N -8.400  6.710  -12.069 5.024  -0.934 0.209  H15 A1BGX 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 
A1BGX C1  O1  SING N N 1  
A1BGX O1  C2  SING N N 2  
A1BGX C2  C3  DOUB Y N 3  
A1BGX C3  N1  SING Y N 4  
A1BGX N1  C4  DOUB Y N 5  
A1BGX C4  C5  SING Y N 6  
A1BGX C5  C6  SING N N 7  
A1BGX C6  C7  DOUB Y N 8  
A1BGX C7  C8  SING Y N 9  
A1BGX C8  C9  DOUB Y N 10 
A1BGX C9  C10 SING Y N 11 
A1BGX C10 C11 DOUB Y N 12 
A1BGX C11 C12 SING N N 13 
A1BGX C12 O2  DOUB N N 14 
A1BGX C12 N2  SING N N 15 
A1BGX N2  C13 SING N N 16 
A1BGX C13 C14 SING Y N 17 
A1BGX C14 N3  DOUB Y N 18 
A1BGX N3  N4  SING Y N 19 
A1BGX N4  C15 SING N N 20 
A1BGX N4  C16 SING Y N 21 
A1BGX C5  C17 DOUB Y N 22 
A1BGX C2  C17 SING Y N 23 
A1BGX C6  C11 SING Y N 24 
A1BGX C13 C16 DOUB Y N 25 
A1BGX C4  H5  SING N N 26 
A1BGX C7  H6  SING N N 27 
A1BGX C8  H7  SING N N 28 
A1BGX C10 H9  SING N N 29 
A1BGX C15 H12 SING N N 30 
A1BGX C15 H14 SING N N 31 
A1BGX C15 H13 SING N N 32 
A1BGX C17 H16 SING N N 33 
A1BGX C1  H3  SING N N 34 
A1BGX C1  H1  SING N N 35 
A1BGX C1  H2  SING N N 36 
A1BGX C3  H4  SING N N 37 
A1BGX C9  H8  SING N N 38 
A1BGX N2  H10 SING N N 39 
A1BGX C14 H11 SING N N 40 
A1BGX 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 
A1BGX SMILES           ACDLabs              14.52   "O=C(Nc1cn(C)nc1)c1ccccc1c1cc(OC)cnc1"                                                                             
A1BGX InChI            InChI                1.06    "InChI=1S/C17H16N4O2/c1-21-11-13(9-19-21)20-17(22)16-6-4-3-5-15(16)12-7-14(23-2)10-18-8-12/h3-11H,1-2H3,(H,20,22)" 
A1BGX InChIKey         InChI                1.06    IIBHKLQHOHXRCH-UHFFFAOYSA-N                                                                                        
A1BGX SMILES_CANONICAL CACTVS               3.385   "COc1cncc(c1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                             
A1BGX SMILES           CACTVS               3.385   "COc1cncc(c1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                             
A1BGX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2ccccc2c3cc(cnc3)OC"                                                                             
A1BGX SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2ccccc2c3cc(cnc3)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 
A1BGX "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(5-methoxypyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
A1BGX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(5-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 
A1BGX "Create component" 2024-11-11 RCSB 
A1BGX "Initial release"  2025-05-28 RCSB 
# 
