data_A1BGO
# 
_chem_comp.id                                    A1BGO 
_chem_comp.name                                  "N-(3-methylpyridin-4-yl)-5-propanamidopyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 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                        284.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGO 
_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        7HP8 
_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 
A1BGO N1  N1  N 0 1 N N N N N N -6.659  5.509 -19.371 4.062  -0.505 0.499  N1  A1BGO 1  
A1BGO N3  N2  N 0 1 N N N N N N -8.909  4.683 -13.755 -2.024 -0.644 0.014  N3  A1BGO 2  
A1BGO C4  C1  C 0 1 Y N N N N N -7.580  5.059 -18.400 2.786  -1.067 0.370  C4  A1BGO 3  
A1BGO C5  C2  C 0 1 Y N N N N N -8.722  4.354 -18.766 2.628  -2.445 0.294  C5  A1BGO 4  
A1BGO C6  C3  C 0 1 Y N N N N N -9.406  4.176 -16.588 0.338  -2.255 0.119  C6  A1BGO 5  
A1BGO C7  C4  C 0 1 Y N N N N N -8.304  4.876 -16.114 0.408  -0.863 0.194  C7  A1BGO 6  
A1BGO C8  C5  C 0 1 N N N N N N -8.037  5.174 -14.667 -0.823 -0.046 0.138  C8  A1BGO 7  
A1BGO C10 C6  C 0 1 Y N N N N N -8.579  3.338 -11.737 -3.214 1.337  0.749  C10 A1BGO 8  
A1BGO C13 C7  C 0 1 Y N N N N N -8.586  5.729 -11.562 -4.368 -0.327 -0.525 C13 A1BGO 9  
A1BGO C15 C8  C 0 1 Y N N N N N -7.380  5.330 -17.047 1.660  -0.253 0.322  C15 A1BGO 10 
A1BGO C1  C9  C 0 1 N N N N N N -4.708  6.688 -21.421 5.793  2.558  -0.794 C1  A1BGO 11 
A1BGO C2  C10 C 0 1 N N N N N N -4.587  5.446 -20.595 5.745  1.223  -0.048 C2  A1BGO 12 
A1BGO C3  C11 C 0 1 N N N N N N -5.310  5.535 -19.270 4.344  0.670  -0.097 C3  A1BGO 13 
A1BGO O1  O1  O 0 1 N N N N N N -4.717  5.632 -18.202 3.469  1.284  -0.671 O1  A1BGO 14 
A1BGO N2  N3  N 0 1 Y N N N N N -9.626  3.916 -17.882 1.432  -2.987 0.174  N2  A1BGO 15 
A1BGO O2  O2  O 0 1 N N N N N N -7.052  5.833 -14.349 -0.752 1.166  0.203  O2  A1BGO 16 
A1BGO C9  C12 C 0 1 Y N N N N N -8.691  4.577 -12.351 -3.192 0.115  0.079  C9  A1BGO 17 
A1BGO C11 C13 C 0 1 Y N N N N N -8.372  3.292 -10.384 -4.389 2.059  0.790  C11 A1BGO 18 
A1BGO N4  N4  N 0 1 Y N N N N N -8.270  4.373 -9.606  -5.480 1.608  0.201  N4  A1BGO 19 
A1BGO C12 C14 C 0 1 Y N N N N N -8.375  5.573 -10.200 -5.499 0.458  -0.447 C12 A1BGO 20 
A1BGO C14 C15 C 0 1 N N N N N N -8.701  7.114 -12.153 -4.400 -1.641 -1.263 C14 A1BGO 21 
A1BGO H6  H1  H 0 1 N N N N N N -7.047  5.846 -20.229 4.742  -0.961 1.019  H6  A1BGO 22 
A1BGO H9  H2  H 0 1 N N N N N N -9.792  4.364 -14.100 -2.076 -1.604 -0.120 H9  A1BGO 23 
A1BGO H7  H3  H 0 1 N N N N N N -8.887  4.150 -19.814 3.499  -3.083 0.335  H7  A1BGO 24 
A1BGO H8  H4  H 0 1 N N N N N N -10.129 3.820 -15.869 -0.623 -2.737 0.020  H8  A1BGO 25 
A1BGO H10 H5  H 0 1 N N N N N N -8.654  2.428 -12.314 -2.324 1.712  1.234  H10 A1BGO 26 
A1BGO H16 H6  H 0 1 N N N N N N -6.513  5.889 -16.727 1.750  0.822  0.383  H16 A1BGO 27 
A1BGO H3  H7  H 0 1 N N N N N N -4.162  6.555 -22.366 5.108  3.263  -0.322 H3  A1BGO 28 
A1BGO H1  H8  H 0 1 N N N N N N -5.769  6.884 -21.635 6.806  2.957  -0.759 H1  A1BGO 29 
A1BGO H2  H9  H 0 1 N N N N N N -4.283  7.539 -20.868 5.498  2.405  -1.832 H2  A1BGO 30 
A1BGO H4  H10 H 0 1 N N N N N N -5.007  4.605 -21.166 6.430  0.518  -0.520 H4  A1BGO 31 
A1BGO H5  H11 H 0 1 N N N N N N -3.521  5.260 -20.399 6.040  1.376  0.990  H5  A1BGO 32 
A1BGO H11 H12 H 0 1 N N N N N N -8.286  2.322 -9.917  -4.416 3.005  1.311  H11 A1BGO 33 
A1BGO H12 H13 H 0 1 N N N N N N -8.291  6.459 -9.588  -6.413 0.125  -0.916 H12 A1BGO 34 
A1BGO H13 H14 H 0 1 N N N N N N -7.704  7.468 -12.455 -4.673 -2.439 -0.572 H13 A1BGO 35 
A1BGO H15 H15 H 0 1 N N N N N N -9.361  7.084 -13.032 -5.135 -1.589 -2.066 H15 A1BGO 36 
A1BGO H14 H16 H 0 1 N N N N N N -9.121  7.799 -11.402 -3.416 -1.846 -1.683 H14 A1BGO 37 
# 
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 
A1BGO C1  C2  SING N N 1  
A1BGO C2  C3  SING N N 2  
A1BGO C3  O1  DOUB N N 3  
A1BGO C3  N1  SING N N 4  
A1BGO N1  C4  SING N N 5  
A1BGO C4  C5  DOUB Y N 6  
A1BGO C5  N2  SING Y N 7  
A1BGO N2  C6  DOUB Y N 8  
A1BGO C6  C7  SING Y N 9  
A1BGO C7  C8  SING N N 10 
A1BGO C8  O2  DOUB N N 11 
A1BGO C8  N3  SING N N 12 
A1BGO N3  C9  SING N N 13 
A1BGO C9  C10 DOUB Y N 14 
A1BGO C10 C11 SING Y N 15 
A1BGO C11 N4  DOUB Y N 16 
A1BGO N4  C12 SING Y N 17 
A1BGO C12 C13 DOUB Y N 18 
A1BGO C13 C14 SING N N 19 
A1BGO C7  C15 DOUB Y N 20 
A1BGO C4  C15 SING Y N 21 
A1BGO C9  C13 SING Y N 22 
A1BGO N1  H6  SING N N 23 
A1BGO N3  H9  SING N N 24 
A1BGO C5  H7  SING N N 25 
A1BGO C6  H8  SING N N 26 
A1BGO C10 H10 SING N N 27 
A1BGO C15 H16 SING N N 28 
A1BGO C1  H3  SING N N 29 
A1BGO C1  H1  SING N N 30 
A1BGO C1  H2  SING N N 31 
A1BGO C2  H4  SING N N 32 
A1BGO C2  H5  SING N N 33 
A1BGO C11 H11 SING N N 34 
A1BGO C12 H12 SING N N 35 
A1BGO C14 H13 SING N N 36 
A1BGO C14 H15 SING N N 37 
A1BGO C14 H14 SING N N 38 
# 
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 
A1BGO SMILES           ACDLabs              14.52   "O=C(Nc1cc(cnc1)C(=O)Nc1ccncc1C)CC"                                                                                      
A1BGO InChI            InChI                1.06    "InChI=1S/C15H16N4O2/c1-3-14(20)18-12-6-11(8-17-9-12)15(21)19-13-4-5-16-7-10(13)2/h4-9H,3H2,1-2H3,(H,18,20)(H,16,19,21)" 
A1BGO InChIKey         InChI                1.06    ZVXOEORUBXTFDQ-UHFFFAOYSA-N                                                                                              
A1BGO SMILES_CANONICAL CACTVS               3.385   "CCC(=O)Nc1cncc(c1)C(=O)Nc2ccncc2C"                                                                                      
A1BGO SMILES           CACTVS               3.385   "CCC(=O)Nc1cncc(c1)C(=O)Nc2ccncc2C"                                                                                      
A1BGO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cc(cnc1)C(=O)Nc2ccncc2C"                                                                                      
A1BGO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC(=O)Nc1cc(cnc1)C(=O)Nc2ccncc2C"                                                                                      
# 
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 
A1BGO "SYSTEMATIC NAME" ACDLabs              14.52   "N-(3-methylpyridin-4-yl)-5-propanamidopyridine-3-carboxamide"         
A1BGO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(3-methylpyridin-4-yl)-5-(propanoylamino)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 
A1BGO "Create component" 2024-11-11 RCSB 
A1BGO "Initial release"  2025-02-26 RCSB 
# 
