data_A1BG2
# 
_chem_comp.id                                    A1BG2 
_chem_comp.name                                  "N-(3-methylpyridin-4-yl)-3-(1,3-thiazol-2-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N3 O S" 
_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                        295.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BG2 
_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        7HOT 
_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 
A1BG2 N1  N1  N 0 1 Y N N N N N -8.628  4.294 -9.128  5.862  -1.469 -0.135 N1  A1BG2 1  
A1BG2 N3  N2  N 0 1 Y N N N N N -5.996  5.190 -20.177 -5.013 0.594  -0.070 N3  A1BG2 2  
A1BG2 C4  C1  C 0 1 Y N N N N N -8.646  3.208 -9.906  4.755  -2.067 -0.531 C4  A1BG2 3  
A1BG2 C5  C2  C 0 1 Y N N N N N -8.646  3.248 -11.274 3.549  -1.398 -0.526 C5  A1BG2 4  
A1BG2 C6  C3  C 0 1 Y N N N N N -8.621  4.479 -11.914 3.511  -0.073 -0.094 C6  A1BG2 5  
A1BG2 C7  C4  C 0 1 N N N N N N -7.674  5.051 -14.174 1.139  -0.019 0.017  C7  A1BG2 6  
A1BG2 C8  C5  C 0 1 Y N N N N N -7.859  4.863 -15.659 -0.135 0.724  -0.086 C8  A1BG2 7  
A1BG2 C10 C6  C 0 1 Y N N N N N -9.251  4.273 -17.544 -1.314 2.802  -0.374 C10 A1BG2 8  
A1BG2 C13 C7  C 0 1 Y N N N N N -5.857  5.152 -18.868 -3.837 0.039  0.002  C13 A1BG2 9  
A1BG2 C15 C8  C 0 1 Y N N N N N -3.746  5.524 -19.970 -5.784 -1.496 0.213  C15 A1BG2 10 
A1BG2 C1  C9  C 0 1 N N N N N N -8.593  7.017 -11.732 4.719  1.952  0.792  C1  A1BG2 11 
A1BG2 C2  C10 C 0 1 Y N N N N N -8.612  5.635 -11.124 4.703  0.522  0.316  C2  A1BG2 12 
A1BG2 C3  C11 C 0 1 Y N N N N N -8.608  5.490 -9.745  5.868  -0.216 0.280  C3  A1BG2 13 
A1BG2 N2  N3  N 0 1 N N N N N N -8.639  4.561 -13.350 2.312  0.639  -0.074 N2  A1BG2 14 
A1BG2 O1  O1  O 0 1 N N N N N N -6.679  5.617 -13.730 1.129  -1.223 0.183  O1  A1BG2 15 
A1BG2 C9  C12 C 0 1 Y N N N N N -9.083  4.448 -16.183 -0.125 2.107  -0.277 C9  A1BG2 16 
A1BG2 C11 C13 C 0 1 Y N N N N N -8.202  4.507 -18.412 -2.520 2.135  -0.282 C11 A1BG2 17 
A1BG2 C12 C14 C 0 1 Y N N N N N -6.967  4.929 -17.928 -2.544 0.751  -0.096 C12 A1BG2 18 
A1BG2 C14 C15 C 0 1 Y N N N N N -4.772  5.264 -20.784 -6.054 -0.198 0.039  C14 A1BG2 19 
A1BG2 S1  S1  S 0 1 Y N N N N N -4.211  5.322 -18.338 -4.033 -1.696 0.235  S1  A1BG2 20 
A1BG2 C16 C16 C 0 1 Y N N N N N -6.804  5.095 -16.546 -1.349 0.044  0.002  C16 A1BG2 21 
A1BG2 H5  H1  H 0 1 N N N N N N -8.661  2.240 -9.427  4.794  -3.094 -0.864 H5  A1BG2 22 
A1BG2 H6  H2  H 0 1 N N N N N N -8.665  2.333 -11.848 2.646  -1.894 -0.852 H6  A1BG2 23 
A1BG2 H9  H3  H 0 1 N N N N N N -10.207 3.952 -17.931 -1.301 3.872  -0.517 H9  A1BG2 24 
A1BG2 H12 H4  H 0 1 N N N N N N -2.760  5.820 -20.297 -6.513 -2.285 0.321  H12 A1BG2 25 
A1BG2 H1  H5  H 0 1 N N N N N N -7.552  7.339 -11.880 4.895  2.615  -0.055 H1  A1BG2 26 
A1BG2 H3  H6  H 0 1 N N N N N N -9.112  6.998 -12.702 3.759  2.193  1.249  H3  A1BG2 27 
A1BG2 H2  H7  H 0 1 N N N N N N -9.102  7.721 -11.058 5.514  2.081  1.526  H2  A1BG2 28 
A1BG2 H4  H8  H 0 1 N N N N N N -8.588  6.381 -9.136  6.796  0.237  0.596  H4  A1BG2 29 
A1BG2 H7  H9  H 0 1 N N N N N N -9.463  4.215 -13.798 2.322  1.607  -0.125 H7  A1BG2 30 
A1BG2 H8  H10 H 0 1 N N N N N N -9.911  4.261 -15.516 0.814  2.634  -0.350 H8  A1BG2 31 
A1BG2 H10 H11 H 0 1 N N N N N N -8.341  4.362 -19.473 -3.447 2.686  -0.354 H10 A1BG2 32 
A1BG2 H11 H12 H 0 1 N N N N N N -4.645  5.122 -21.847 -7.067 0.176  -0.008 H11 A1BG2 33 
A1BG2 H13 H13 H 0 1 N N N N N N -5.845  5.408 -16.159 -1.362 -1.026 0.145  H13 A1BG2 34 
# 
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 
A1BG2 C1  C2  SING N N 1  
A1BG2 C2  C3  DOUB Y N 2  
A1BG2 C3  N1  SING Y N 3  
A1BG2 N1  C4  DOUB Y N 4  
A1BG2 C4  C5  SING Y N 5  
A1BG2 C5  C6  DOUB Y N 6  
A1BG2 C6  N2  SING N N 7  
A1BG2 N2  C7  SING N N 8  
A1BG2 C7  O1  DOUB N N 9  
A1BG2 C7  C8  SING N N 10 
A1BG2 C8  C9  DOUB Y N 11 
A1BG2 C9  C10 SING Y N 12 
A1BG2 C10 C11 DOUB Y N 13 
A1BG2 C11 C12 SING Y N 14 
A1BG2 C12 C13 SING N N 15 
A1BG2 C13 N3  DOUB Y N 16 
A1BG2 N3  C14 SING Y N 17 
A1BG2 C14 C15 DOUB Y N 18 
A1BG2 C15 S1  SING Y N 19 
A1BG2 C12 C16 DOUB Y N 20 
A1BG2 C2  C6  SING Y N 21 
A1BG2 C8  C16 SING Y N 22 
A1BG2 C13 S1  SING Y N 23 
A1BG2 C4  H5  SING N N 24 
A1BG2 C5  H6  SING N N 25 
A1BG2 C10 H9  SING N N 26 
A1BG2 C15 H12 SING N N 27 
A1BG2 C1  H1  SING N N 28 
A1BG2 C1  H3  SING N N 29 
A1BG2 C1  H2  SING N N 30 
A1BG2 C3  H4  SING N N 31 
A1BG2 N2  H7  SING N N 32 
A1BG2 C9  H8  SING N N 33 
A1BG2 C11 H10 SING N N 34 
A1BG2 C14 H11 SING N N 35 
A1BG2 C16 H13 SING N N 36 
# 
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 
A1BG2 SMILES           ACDLabs              14.52   "Cc1cnccc1NC(=O)c1cccc(c1)c1nccs1"                                                                            
A1BG2 InChI            InChI                1.06    "InChI=1S/C16H13N3OS/c1-11-10-17-6-5-14(11)19-15(20)12-3-2-4-13(9-12)16-18-7-8-21-16/h2-10H,1H3,(H,17,19,20)" 
A1BG2 InChIKey         InChI                1.06    HFFACLLXIVKSBM-UHFFFAOYSA-N                                                                                   
A1BG2 SMILES_CANONICAL CACTVS               3.385   "Cc1cnccc1NC(=O)c2cccc(c2)c3sccn3"                                                                            
A1BG2 SMILES           CACTVS               3.385   "Cc1cnccc1NC(=O)c2cccc(c2)c3sccn3"                                                                            
A1BG2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1NC(=O)c2cccc(c2)c3nccs3"                                                                            
A1BG2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1NC(=O)c2cccc(c2)c3nccs3"                                                                            
# 
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 
A1BG2 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(3-methylpyridin-4-yl)-3-(1,3-thiazol-2-yl)benzamide"    
A1BG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(3-methylpyridin-4-yl)-3-(1,3-thiazol-2-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 
A1BG2 "Create component" 2024-11-11 RCSB 
A1BG2 "Initial release"  2025-02-26 RCSB 
# 
