data_A1BN5
# 
_chem_comp.id                                    A1BN5 
_chem_comp.name                                  "N~3~-(2-methylphenyl)pyridine-3,5-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        255.272 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BN5 
_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        7HVM 
_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 
A1BN5 N1  N1  N 0 1 Y N N N N N 13.890 15.804 22.177 -2.406 -2.163 0.426  N1  A1BN5 1  
A1BN5 C4  C1  C 0 1 Y N N N N N 7.984  11.626 25.799 4.198  1.840  0.472  C4  A1BN5 2  
A1BN5 C5  C2  C 0 1 Y N N N N N 8.824  12.421 25.034 2.923  1.308  0.466  C5  A1BN5 3  
A1BN5 C6  C3  C 0 1 Y N N N N N 9.699  11.823 24.123 2.727  -0.018 0.104  C6  A1BN5 4  
A1BN5 C7  C4  C 0 1 N N N N N N 11.842 12.905 23.397 0.370  0.247  -0.060 C7  A1BN5 5  
A1BN5 C8  C5  C 0 1 Y N N N N N 12.402 13.936 22.469 -0.997 -0.306 0.054  C8  A1BN5 6  
A1BN5 C10 C6  C 0 1 Y N N N N N 13.502 15.874 20.899 -3.484 -1.419 0.282  C10 A1BN5 7  
A1BN5 C13 C7  C 0 1 Y N N N N N 12.012 14.030 21.136 -2.112 0.521  -0.108 C13 A1BN5 8  
A1BN5 O1  O1  O 0 1 N N N N N N 12.380 16.305 18.352 -4.496 1.962  -0.388 O1  A1BN5 9  
A1BN5 C12 C8  C 0 1 N N N N N N 12.191 15.197 18.884 -4.596 0.773  -0.152 C12 A1BN5 10 
A1BN5 N2  N2  N 0 1 N N N N N N 11.657 14.149 18.224 -5.815 0.210  -0.037 N2  A1BN5 11 
A1BN5 C11 C9  C 0 1 Y N N N N N 12.570 15.014 20.325 -3.381 -0.053 0.010  C11 A1BN5 12 
A1BN5 C9  C10 C 0 1 Y N N N N N 13.347 14.845 22.933 -1.192 -1.662 0.323  C9  A1BN5 13 
A1BN5 O   O2  O 0 1 N N N N N N 12.561 12.344 24.213 0.529  1.429  -0.295 O   A1BN5 14 
A1BN5 N   N3  N 0 1 N N N N N N 10.510 12.655 23.295 1.438  -0.560 0.097  N   A1BN5 15 
A1BN5 C1  C11 C 0 1 Y N N N N N 9.748  10.420 23.983 3.815  -0.806 -0.250 C1  A1BN5 16 
A1BN5 C   C12 C 0 1 N N N N N N 10.691 9.730  23.032 3.608  -2.247 -0.638 C   A1BN5 17 
A1BN5 C3  C13 C 0 1 Y N N N N N 8.006  10.254 25.654 5.278  1.054  0.114  C3  A1BN5 18 
A1BN5 C2  C14 C 0 1 Y N N N N N 8.879  9.660  24.764 5.087  -0.268 -0.242 C2  A1BN5 19 
A1BN5 H5  H1  H 0 1 N N N N N N 7.311  12.082 26.510 4.351  2.871  0.753  H5  A1BN5 20 
A1BN5 H6  H2  H 0 1 N N N N N N 8.802  13.495 25.141 2.080  1.923  0.743  H6  A1BN5 21 
A1BN5 H9  H3  H 0 1 N N N N N N 13.937 16.642 20.276 -4.460 -1.872 0.374  H9  A1BN5 22 
A1BN5 H12 H4  H 0 1 N N N N N N 11.281 13.344 20.734 -1.997 1.574  -0.317 H12 A1BN5 23 
A1BN5 H11 H5  H 0 1 N N N N N N 11.394 14.244 17.264 -6.612 0.752  -0.143 H11 A1BN5 24 
A1BN5 H10 H6  H 0 1 N N N N N N 11.524 13.277 18.695 -5.894 -0.738 0.152  H10 A1BN5 25 
A1BN5 H8  H7  H 0 1 N N N N N N 13.660 14.772 23.964 -0.336 -2.309 0.450  H8  A1BN5 26 
A1BN5 H7  H8  H 0 1 N N N N N N 10.037 13.113 22.542 1.313  -1.516 0.204  H7  A1BN5 27 
A1BN5 H1  H9  H 0 1 N N N N N N 10.204 9.612  22.053 3.671  -2.876 0.250  H1  A1BN5 28 
A1BN5 H2  H10 H 0 1 N N N N N N 11.603 10.334 22.917 2.626  -2.363 -1.097 H2  A1BN5 29 
A1BN5 H   H11 H 0 1 N N N N N N 10.955 8.740  23.432 4.378  -2.546 -1.350 H   A1BN5 30 
A1BN5 H4  H12 H 0 1 N N N N N N 7.337  9.641  26.240 6.274  1.473  0.119  H4  A1BN5 31 
A1BN5 H3  H13 H 0 1 N N N N N N 8.889  8.584  24.671 5.933  -0.880 -0.518 H3  A1BN5 32 
# 
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 
A1BN5 C   C1  SING N N 1  
A1BN5 C1  C2  DOUB Y N 2  
A1BN5 C2  C3  SING Y N 3  
A1BN5 C3  C4  DOUB Y N 4  
A1BN5 C4  C5  SING Y N 5  
A1BN5 C5  C6  DOUB Y N 6  
A1BN5 C1  C6  SING Y N 7  
A1BN5 C6  N   SING N N 8  
A1BN5 N   C7  SING N N 9  
A1BN5 O   C7  DOUB N N 10 
A1BN5 C7  C8  SING N N 11 
A1BN5 C8  C9  DOUB Y N 12 
A1BN5 C9  N1  SING Y N 13 
A1BN5 N1  C10 DOUB Y N 14 
A1BN5 C10 C11 SING Y N 15 
A1BN5 C11 C12 SING N N 16 
A1BN5 N2  C12 SING N N 17 
A1BN5 C12 O1  DOUB N N 18 
A1BN5 C13 C11 DOUB Y N 19 
A1BN5 C8  C13 SING Y N 20 
A1BN5 C4  H5  SING N N 21 
A1BN5 C5  H6  SING N N 22 
A1BN5 C10 H9  SING N N 23 
A1BN5 C13 H12 SING N N 24 
A1BN5 N2  H11 SING N N 25 
A1BN5 N2  H10 SING N N 26 
A1BN5 C9  H8  SING N N 27 
A1BN5 N   H7  SING N N 28 
A1BN5 C   H1  SING N N 29 
A1BN5 C   H2  SING N N 30 
A1BN5 C   H   SING N N 31 
A1BN5 C3  H4  SING N N 32 
A1BN5 C2  H3  SING N N 33 
# 
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 
A1BN5 SMILES           ACDLabs              14.52   "O=C(Nc1ccccc1C)c1cc(cnc1)C(N)=O"                                                                         
A1BN5 InChI            InChI                1.06    "InChI=1S/C14H13N3O2/c1-9-4-2-3-5-12(9)17-14(19)11-6-10(13(15)18)7-16-8-11/h2-8H,1H3,(H2,15,18)(H,17,19)" 
A1BN5 InChIKey         InChI                1.06    UWNHLJGYVVRCPX-UHFFFAOYSA-N                                                                               
A1BN5 SMILES_CANONICAL CACTVS               3.385   "Cc1ccccc1NC(=O)c2cncc(c2)C(N)=O"                                                                         
A1BN5 SMILES           CACTVS               3.385   "Cc1ccccc1NC(=O)c2cncc(c2)C(N)=O"                                                                         
A1BN5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1NC(=O)c2cc(cnc2)C(=O)N"                                                                         
A1BN5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1NC(=O)c2cc(cnc2)C(=O)N"                                                                         
# 
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 
A1BN5 "SYSTEMATIC NAME" ACDLabs              14.52   "N~3~-(2-methylphenyl)pyridine-3,5-dicarboxamide"  
A1BN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}5-(2-methylphenyl)pyridine-3,5-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BN5 "Create component" 2025-01-10 RCSB 
A1BN5 "Initial release"  2025-02-26 RCSB 
# 
