data_A1BGT
# 
_chem_comp.id                                    A1BGT 
_chem_comp.name                                  "N-(3-methylpyridin-4-yl)-2-oxo-1-{[(3R)-pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 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                        312.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGT 
_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        7HPG 
_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 
A1BGT N1  N1  N 0 1 Y N N N N N -7.563  4.528 -19.751 -5.920 0.957  0.570  N1  A1BGT 1  
A1BGT N3  N2  N 0 1 N N N N N N -7.645  5.299 -11.320 2.115  -0.809 -0.736 N3  A1BGT 2  
A1BGT C4  C1  C 0 1 Y N N N N N -6.417  4.950 -19.215 -5.511 -0.283 0.759  C4  A1BGT 3  
A1BGT C5  C2  C 0 1 Y N N N N N -6.235  5.172 -17.877 -4.210 -0.648 0.481  C5  A1BGT 4  
A1BGT C6  C3  C 0 1 Y N N N N N -7.303  4.965 -17.016 -3.326 0.313  -0.005 C6  A1BGT 5  
A1BGT C7  C4  C 0 1 N N N N N N -6.121  5.374 -14.833 -1.518 -1.227 0.039  C7  A1BGT 6  
A1BGT C8  C5  C 0 1 N N N N N N -6.388  5.623 -13.378 -0.093 -1.530 -0.157 C8  A1BGT 7  
A1BGT C10 C6  C 0 1 N N N N N N -5.682  6.626 -11.272 1.751  -3.069 -0.150 C10 A1BGT 8  
A1BGT C13 C7  C 0 1 N N R N N N -8.327  3.921 -9.379  3.624  0.932  0.083  C13 A1BGT 9  
A1BGT C15 C8  C 0 1 N N N N N N -8.667  1.715 -8.531  5.715  2.084  0.636  C15 A1BGT 10 
A1BGT C17 C9  C 0 1 N N N N N N -7.521  5.033 -12.695 0.812  -0.514 -0.562 C17 A1BGT 11 
A1BGT C1  C10 C 0 1 N N N N N N -9.696  4.247 -16.672 -2.885 2.690  -0.714 C1  A1BGT 12 
A1BGT C2  C11 C 0 1 Y N N N N N -8.513  4.530 -17.554 -3.798 1.612  -0.190 C2  A1BGT 13 
A1BGT C3  C12 C 0 1 Y N N N N N -8.592  4.318 -18.915 -5.114 1.896  0.112  C3  A1BGT 14 
A1BGT N2  N3  N 0 1 N N N N N N -7.208  5.141 -15.606 -2.002 -0.015 -0.298 N2  A1BGT 15 
A1BGT O1  O1  O 0 1 N N N N N N -4.973  5.383 -15.268 -2.260 -2.070 0.506  O1  A1BGT 16 
A1BGT C9  C13 C 0 1 N N N N N N -5.474  6.382 -12.636 0.394  -2.819 0.051  C9  A1BGT 17 
A1BGT C11 C14 C 0 1 N N N N N N -6.750  6.088 -10.652 2.579  -2.066 -0.538 C11 A1BGT 18 
A1BGT C12 C15 C 0 1 N N N N N N -8.801  4.745 -10.580 3.043  0.245  -1.154 C12 A1BGT 19 
A1BGT C14 C16 C 0 1 N N N N N N -8.042  2.443 -9.690  4.511  2.131  -0.324 C14 A1BGT 20 
A1BGT N4  N4  N 0 1 N N N N N N -9.834  2.528 -8.205  5.497  0.942  1.550  N4  A1BGT 21 
A1BGT C16 C17 C 0 1 N N N N N N -9.270  3.882 -8.174  4.619  -0.004 0.813  C16 A1BGT 22 
A1BGT O2  O2  O 0 1 N N N N N N -8.363  4.304 -13.235 0.412  0.622  -0.750 O2  A1BGT 23 
A1BGT H5  H1  H 0 1 N N N N N N -5.582  5.127 -19.877 -6.203 -1.021 1.136  H5  A1BGT 24 
A1BGT H6  H2  H 0 1 N N N N N N -5.279  5.502 -17.499 -3.881 -1.665 0.638  H6  A1BGT 25 
A1BGT H9  H3  H 0 1 N N N N N N -4.989  7.243 -10.720 2.144  -4.064 0.002  H9  A1BGT 26 
A1BGT H13 H4  H 0 1 N N N N N N -7.381  4.366 -9.035  2.829  1.252  0.757  H13 A1BGT 27 
A1BGT H16 H5  H 0 1 N N N N N N -8.966  0.697 -8.822  6.635  1.938  0.071  H16 A1BGT 28 
A1BGT H17 H6  H 0 1 N N N N N N -7.973  1.664 -7.679  5.774  3.011  1.208  H17 A1BGT 29 
A1BGT H3  H7  H 0 1 N N N N N N -9.664  3.199 -16.340 -2.392 3.187  0.122  H3  A1BGT 30 
A1BGT H2  H8  H 0 1 N N N N N N -9.666  4.910 -15.795 -2.133 2.244  -1.366 H2  A1BGT 31 
A1BGT H1  H9  H 0 1 N N N N N N -10.624 4.425 -17.235 -3.468 3.419  -1.277 H1  A1BGT 32 
A1BGT H4  H10 H 0 1 N N N N N N -9.526  3.966 -19.327 -5.488 2.899  -0.029 H4  A1BGT 33 
A1BGT H7  H11 H 0 1 N N N N N N -8.076  5.084 -15.112 -1.430 0.629  -0.744 H7  A1BGT 34 
A1BGT H8  H12 H 0 1 N N N N N N -4.597  6.784 -13.122 -0.271 -3.612 0.359  H8  A1BGT 35 
A1BGT H10 H13 H 0 1 N N N N N N -6.903  6.285 -9.601  3.628  -2.273 -0.690 H10 A1BGT 36 
A1BGT H12 H14 H 0 1 N N N N N N -9.433  5.572 -10.224 3.851  -0.194 -1.740 H12 A1BGT 37 
A1BGT H11 H15 H 0 1 N N N N N N -9.386  4.100 -11.253 2.511  0.978  -1.761 H11 A1BGT 38 
A1BGT H14 H16 H 0 1 N N N N N N -8.508  2.144 -10.640 4.845  2.022  -1.355 H14 A1BGT 39 
A1BGT H15 H17 H 0 1 N N N N N N -6.960  2.252 -9.737  3.964  3.066  -0.199 H15 A1BGT 40 
A1BGT H18 H18 H 0 1 N N N N N N -10.541 2.446 -8.908  6.372  0.505  1.797  H18 A1BGT 41 
A1BGT H19 H20 H 0 1 N N N N N N -10.063 4.638 -8.274  4.093  -0.660 1.507  H19 A1BGT 42 
A1BGT H20 H21 H 0 1 N N N N N N -8.716  4.053 -7.239  5.197  -0.586 0.096  H20 A1BGT 43 
# 
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 
A1BGT C1  C2  SING N N 1  
A1BGT C2  C3  DOUB Y N 2  
A1BGT C3  N1  SING Y N 3  
A1BGT N1  C4  DOUB Y N 4  
A1BGT C4  C5  SING Y N 5  
A1BGT C5  C6  DOUB Y N 6  
A1BGT C6  N2  SING N N 7  
A1BGT N2  C7  SING N N 8  
A1BGT C7  O1  DOUB N N 9  
A1BGT C7  C8  SING N N 10 
A1BGT C8  C9  DOUB N N 11 
A1BGT C9  C10 SING N N 12 
A1BGT C10 C11 DOUB N N 13 
A1BGT C11 N3  SING N N 14 
A1BGT N3  C12 SING N N 15 
A1BGT C12 C13 SING N N 16 
A1BGT C13 C14 SING N N 17 
A1BGT C14 C15 SING N N 18 
A1BGT C15 N4  SING N N 19 
A1BGT N4  C16 SING N N 20 
A1BGT N3  C17 SING N N 21 
A1BGT C17 O2  DOUB N N 22 
A1BGT C2  C6  SING Y N 23 
A1BGT C8  C17 SING N N 24 
A1BGT C13 C16 SING N N 25 
A1BGT C4  H5  SING N N 26 
A1BGT C5  H6  SING N N 27 
A1BGT C10 H9  SING N N 28 
A1BGT C13 H13 SING N N 29 
A1BGT C15 H16 SING N N 30 
A1BGT C15 H17 SING N N 31 
A1BGT C1  H3  SING N N 32 
A1BGT C1  H2  SING N N 33 
A1BGT C1  H1  SING N N 34 
A1BGT C3  H4  SING N N 35 
A1BGT N2  H7  SING N N 36 
A1BGT C9  H8  SING N N 37 
A1BGT C11 H10 SING N N 38 
A1BGT C12 H12 SING N N 39 
A1BGT C12 H11 SING N N 40 
A1BGT C14 H14 SING N N 41 
A1BGT C14 H15 SING N N 42 
A1BGT N4  H18 SING N N 43 
A1BGT C16 H19 SING N N 44 
A1BGT C16 H20 SING N N 45 
# 
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 
A1BGT SMILES           ACDLabs              14.52   "Cc1cnccc1NC(=O)C1=CC=CN(CC2CNCC2)C1=O"                                                                                                               
A1BGT InChI            InChI                1.06    "InChI=1S/C17H20N4O2/c1-12-9-18-7-5-15(12)20-16(22)14-3-2-8-21(17(14)23)11-13-4-6-19-10-13/h2-3,5,7-9,13,19H,4,6,10-11H2,1H3,(H,18,20,22)/t13-/m1/s1" 
A1BGT InChIKey         InChI                1.06    BAEXPXCEECSBTP-CYBMUJFWSA-N                                                                                                                           
A1BGT SMILES_CANONICAL CACTVS               3.385   "Cc1cnccc1NC(=O)C2=CC=CN(C[C@@H]3CCNC3)C2=O"                                                                                                          
A1BGT SMILES           CACTVS               3.385   "Cc1cnccc1NC(=O)C2=CC=CN(C[CH]3CCNC3)C2=O"                                                                                                            
A1BGT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1NC(=O)C2=CC=CN(C2=O)C[C@@H]3CCNC3"                                                                                                          
A1BGT SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1NC(=O)C2=CC=CN(C2=O)CC3CCNC3"                                                                                                               
# 
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 
A1BGT "SYSTEMATIC NAME" ACDLabs              14.52   "N-(3-methylpyridin-4-yl)-2-oxo-1-{[(3R)-pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide"     
A1BGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(3-methylpyridin-4-yl)-2-oxidanylidene-1-[[(3~{R})-pyrrolidin-3-yl]methyl]pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BGT "Create component" 2024-11-11 RCSB 
A1BGT "Initial release"  2025-02-26 RCSB 
# 
