data_A1BG3
# 
_chem_comp.id                                    A1BG3 
_chem_comp.name                                  "(2P)-2-(6-fluoro-5-methylpyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 F N4 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                        310.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BG3 
_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        7HOU 
_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 
A1BG3 N1  N1  N 0 1 N N N N N N -8.698  4.603 -13.846 -2.126 1.104  -0.028 N1  A1BG3 1  
A1BG3 N3  N2  N 0 1 Y N N N N N -8.526  5.631 -10.418 -4.928 -1.086 -0.122 N3  A1BG3 2  
A1BG3 C4  C1  C 0 1 Y N N N N N -6.217  6.073 -16.863 2.026  0.285  0.199  C4  A1BG3 3  
A1BG3 C5  C2  C 0 1 Y N N N N N -7.543  5.457 -17.191 1.543  1.684  0.124  C5  A1BG3 4  
A1BG3 C6  C3  C 0 1 Y N N N N N -7.798  5.061 -18.508 2.449  2.740  0.167  C6  A1BG3 5  
A1BG3 C7  C4  C 0 1 Y N N N N N -8.988  4.457 -18.867 1.995  4.042  0.096  C7  A1BG3 6  
A1BG3 C8  C5  C 0 1 Y N N N N N -9.952  4.218 -17.915 0.641  4.308  -0.018 C8  A1BG3 7  
A1BG3 C10 C6  C 0 1 Y N N N N N -8.529  5.193 -16.218 0.168  1.953  0.004  C10 A1BG3 8  
A1BG3 C13 C7  C 0 1 Y N N N N N -8.840  3.799 -11.475 -2.743 -1.320 -0.154 C13 A1BG3 9  
A1BG3 C15 C8  C 0 1 Y N N N N N -8.469  5.970 -11.729 -4.405 0.166  -0.058 C15 A1BG3 10 
A1BG3 C17 C9  C 0 1 Y N N N N N -3.763  7.076 -16.230 2.866  -2.299 0.404  C17 A1BG3 11 
A1BG3 C1  C10 C 0 1 N N N N N N -3.995  9.003 -17.864 4.344  -2.087 -1.616 C1  A1BG3 12 
A1BG3 C2  C11 C 0 1 Y N N N N N -4.509  7.752 -17.193 3.360  -1.515 -0.628 C2  A1BG3 13 
A1BG3 C3  C12 C 0 1 Y N N N N N -5.753  7.221 -17.513 2.940  -0.203 -0.741 C3  A1BG3 14 
A1BG3 C9  C13 C 0 1 Y N N N N N -9.727  4.580 -16.602 -0.272 3.275  -0.061 C9  A1BG3 15 
A1BG3 C11 C14 C 0 1 N N N N N N -8.389  5.564 -14.765 -0.804 0.843  -0.048 C11 A1BG3 16 
A1BG3 O1  O1  O 0 1 N N N N N N -8.024  6.683 -14.437 -0.412 -0.306 -0.109 O1  A1BG3 17 
A1BG3 C12 C15 C 0 1 Y N N N N N -8.668  4.789 -12.450 -3.053 0.046  -0.077 C12 A1BG3 18 
A1BG3 N2  N3  N 0 1 Y N N N N N -8.755  4.290 -10.249 -3.864 -1.995 -0.175 N2  A1BG3 19 
A1BG3 C14 C16 C 0 1 N N N N N N -8.385  6.490 -9.244  -6.353 -1.425 -0.127 C14 A1BG3 20 
A1BG3 C16 C17 C 0 1 Y N N N N N -5.351  5.503 -15.931 1.580  -0.563 1.211  C16 A1BG3 21 
A1BG3 N4  N4  N 0 1 Y N N N N N -4.144  5.998 -15.607 2.008  -1.808 1.279  N4  A1BG3 22 
A1BG3 F1  F1  F 0 1 N N N N N N -2.550  7.552 -15.886 3.273  -3.582 0.518  F1  A1BG3 23 
A1BG3 H9  H1  H 0 1 N N N N N N -8.965  3.702 -14.188 -2.439 2.021  0.025  H9  A1BG3 24 
A1BG3 H5  H2  H 0 1 N N N N N N -7.046  5.232 -19.264 3.507  2.541  0.255  H5  A1BG3 25 
A1BG3 H6  H3  H 0 1 N N N N N N -9.161  4.173 -19.894 2.701  4.859  0.129  H6  A1BG3 26 
A1BG3 H7  H4  H 0 1 N N N N N N -10.883 3.748 -18.194 0.298  5.331  -0.071 H7  A1BG3 27 
A1BG3 H10 H5  H 0 1 N N N N N N -9.021  2.758 -11.697 -1.750 -1.742 -0.183 H10 A1BG3 28 
A1BG3 H14 H6  H 0 1 N N N N N N -8.303  6.957 -12.136 -4.963 1.089  -0.004 H14 A1BG3 29 
A1BG3 H3  H7  H 0 1 N N N N N N -4.307  9.885 -17.285 5.359  -1.925 -1.253 H3  A1BG3 30 
A1BG3 H2  H8  H 0 1 N N N N N N -2.897  8.967 -17.915 4.166  -3.157 -1.729 H2  A1BG3 31 
A1BG3 H1  H9  H 0 1 N N N N N N -4.407  9.069 -18.882 4.220  -1.594 -2.580 H1  A1BG3 32 
A1BG3 H4  H10 H 0 1 N N N N N N -6.363  7.697 -18.266 3.309  0.430  -1.535 H4  A1BG3 33 
A1BG3 H8  H11 H 0 1 N N N N N N -10.487 4.387 -15.860 -1.327 3.490  -0.149 H8  A1BG3 34 
A1BG3 H11 H12 H 0 1 N N N N N N -8.492  5.885 -8.331  -6.716 -1.454 -1.154 H11 A1BG3 35 
A1BG3 H13 H13 H 0 1 N N N N N N -7.393  6.965 -9.255  -6.496 -2.401 0.336  H13 A1BG3 36 
A1BG3 H12 H14 H 0 1 N N N N N N -9.164  7.267 -9.262  -6.908 -0.673 0.434  H12 A1BG3 37 
A1BG3 H15 H15 H 0 1 N N N N N N -5.673  4.600 -15.434 0.878  -0.198 1.945  H15 A1BG3 38 
# 
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 
A1BG3 C1  C2  SING N N 1  
A1BG3 C2  C3  DOUB Y N 2  
A1BG3 C3  C4  SING Y N 3  
A1BG3 C4  C5  SING N N 4  
A1BG3 C5  C6  DOUB Y N 5  
A1BG3 C6  C7  SING Y N 6  
A1BG3 C7  C8  DOUB Y N 7  
A1BG3 C8  C9  SING Y N 8  
A1BG3 C9  C10 DOUB Y N 9  
A1BG3 C10 C11 SING N N 10 
A1BG3 C11 O1  DOUB N N 11 
A1BG3 C11 N1  SING N N 12 
A1BG3 N1  C12 SING N N 13 
A1BG3 C12 C13 SING Y N 14 
A1BG3 C13 N2  DOUB Y N 15 
A1BG3 N2  N3  SING Y N 16 
A1BG3 N3  C14 SING N N 17 
A1BG3 N3  C15 SING Y N 18 
A1BG3 C4  C16 DOUB Y N 19 
A1BG3 C16 N4  SING Y N 20 
A1BG3 N4  C17 DOUB Y N 21 
A1BG3 C17 F1  SING N N 22 
A1BG3 C2  C17 SING Y N 23 
A1BG3 C5  C10 SING Y N 24 
A1BG3 C12 C15 DOUB Y N 25 
A1BG3 N1  H9  SING N N 26 
A1BG3 C6  H5  SING N N 27 
A1BG3 C7  H6  SING N N 28 
A1BG3 C8  H7  SING N N 29 
A1BG3 C13 H10 SING N N 30 
A1BG3 C15 H14 SING N N 31 
A1BG3 C1  H3  SING N N 32 
A1BG3 C1  H2  SING N N 33 
A1BG3 C1  H1  SING N N 34 
A1BG3 C3  H4  SING N N 35 
A1BG3 C9  H8  SING N N 36 
A1BG3 C14 H11 SING N N 37 
A1BG3 C14 H13 SING N N 38 
A1BG3 C14 H12 SING N N 39 
A1BG3 C16 H15 SING N N 40 
# 
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 
A1BG3 SMILES           ACDLabs              14.52   "O=C(Nc1cn(C)nc1)c1ccccc1c1cc(C)c(F)nc1"                                                                           
A1BG3 InChI            InChI                1.06    "InChI=1S/C17H15FN4O/c1-11-7-12(8-19-16(11)18)14-5-3-4-6-15(14)17(23)21-13-9-20-22(2)10-13/h3-10H,1-2H3,(H,21,23)" 
A1BG3 InChIKey         InChI                1.06    KJYDMCVPVRPDHU-UHFFFAOYSA-N                                                                                        
A1BG3 SMILES_CANONICAL CACTVS               3.385   "Cn1cc(NC(=O)c2ccccc2c3cnc(F)c(C)c3)cn1"                                                                           
A1BG3 SMILES           CACTVS               3.385   "Cn1cc(NC(=O)c2ccccc2c3cnc(F)c(C)c3)cn1"                                                                           
A1BG3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cnc1F)c2ccccc2C(=O)Nc3cnn(c3)C"                                                                             
A1BG3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cnc1F)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 
A1BG3 "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(6-fluoro-5-methylpyridin-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
A1BG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(6-fluoranyl-5-methyl-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 
A1BG3 "Create component" 2024-11-11 RCSB 
A1BG3 "Initial release"  2025-02-26 RCSB 
# 
