data_A1BG5
# 
_chem_comp.id                                    A1BG5 
_chem_comp.name                                  "(4R)-2-methyl-N-(3-methylpyridin-4-yl)imidazo[1,2-a]pyridine-7-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 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                        266.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BG5 
_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        7HP6 
_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 
A1BG5 N1  N1  N 0 1 Y N N N N N -8.732  5.009 -10.316 3.340  -0.812 0.195  N1  A1BG5 1  
A1BG5 N3  N2  N 0 1 Y N N N N N -6.793  5.247 -19.287 -5.623 0.777  0.133  N3  A1BG5 2  
A1BG5 C4  C1  C 0 1 Y N N N N N -8.581  6.299 -10.769 2.328  -1.707 0.402  C4  A1BG5 3  
A1BG5 C5  C2  C 0 1 Y N N N N N -8.522  6.532 -12.085 1.040  -1.330 0.306  C5  A1BG5 4  
A1BG5 C6  C3  C 0 1 Y N N N N N -8.610  5.476 -13.004 0.713  0.012  -0.013 C6  A1BG5 5  
A1BG5 C7  C4  C 0 1 N N N N N N -8.546  5.739 -14.480 -0.698 0.431  -0.119 C7  A1BG5 6  
A1BG5 C8  C5  C 0 1 Y N N N N N -7.426  5.031 -16.586 -3.014 -0.045 0.104  C8  A1BG5 7  
A1BG5 C10 C6  C 0 1 Y N N N N N -5.940  5.633 -18.333 -4.673 1.647  0.420  C10 A1BG5 8  
A1BG5 C13 C7  C 0 1 N N N N N N -9.681  4.053 -17.200 -3.746 -2.369 -0.536 C13 A1BG5 9  
A1BG5 C15 C8  C 0 1 Y N N N N N -8.818  3.929 -11.185 3.067  0.496  -0.116 C15 A1BG5 10 
A1BG5 C1  C9  C 0 1 N N N N N N -9.098  2.068 -8.129  6.690  0.612  -0.118 C1  A1BG5 11 
A1BG5 C2  C10 C 0 1 Y N N N N N -8.959  3.140 -9.158  5.221  0.280  -0.052 C2  A1BG5 12 
A1BG5 C3  C11 C 0 1 Y N N N N N -8.818  4.491 -9.036  4.698  -0.936 0.237  C3  A1BG5 13 
A1BG5 O1  O1  O 0 1 N N N N N N -9.194  6.651 -14.978 -0.971 1.583  -0.394 O1  A1BG5 14 
A1BG5 N2  N3  N 0 1 N N N N N N -7.765  4.910 -15.207 -1.685 -0.464 0.088  N2  A1BG5 15 
A1BG5 C9  C12 C 0 1 Y N N N N N -6.201  5.542 -16.989 -3.345 1.273  0.416  C9  A1BG5 16 
A1BG5 C11 C13 C 0 1 Y N N N N N -7.979  4.752 -18.898 -5.350 -0.479 -0.167 C11 A1BG5 17 
A1BG5 C12 C14 C 0 1 Y N N N N N -8.337  4.622 -17.563 -4.048 -0.933 -0.193 C12 A1BG5 18 
A1BG5 C14 C15 C 0 1 Y N N N N N -8.763  4.173 -12.567 1.732  0.925  -0.225 C14 A1BG5 19 
A1BG5 N4  N4  N 0 1 Y N N N N N -8.961  2.792 -10.499 4.221  1.134  -0.262 N4  A1BG5 20 
A1BG5 H5  H1  H 0 1 N N N N N N -8.511  7.117 -10.068 2.566  -2.732 0.646  H5  A1BG5 21 
A1BG5 H6  H2  H 0 1 N N N N N N -8.405  7.544 -12.444 0.254  -2.052 0.473  H6  A1BG5 22 
A1BG5 H9  H3  H 0 1 N N N N N N -4.988  6.041 -18.638 -4.939 2.666  0.660  H9  A1BG5 23 
A1BG5 H13 H4  H 0 1 N N N N N N -9.601  2.961 -17.094 -3.742 -2.968 0.375  H13 A1BG5 24 
A1BG5 H12 H5  H 0 1 N N N N N N -10.019 4.490 -16.249 -4.509 -2.748 -1.216 H12 A1BG5 25 
A1BG5 H11 H6  H 0 1 N N N N N N -10.406 4.292 -17.992 -2.769 -2.431 -1.015 H11 A1BG5 26 
A1BG5 H2  H7  H 0 1 N N N N N N -9.188  1.091 -8.626  7.053  0.451  -1.133 H2  A1BG5 27 
A1BG5 H1  H8  H 0 1 N N N N N N -8.211  2.068 -7.478  6.839  1.655  0.160  H1  A1BG5 28 
A1BG5 H3  H9  H 0 1 N N N N N N -9.997  2.255 -7.524  7.239  -0.030 0.571  H3  A1BG5 29 
A1BG5 H4  H10 H 0 1 N N N N N N -8.781  5.051 -8.113  5.253  -1.836 0.456  H4  A1BG5 30 
A1BG5 H7  H11 H 0 1 N N N N N N -7.382  4.123 -14.723 -1.469 -1.400 0.227  H7  A1BG5 31 
A1BG5 H8  H12 H 0 1 N N N N N N -5.469  5.861 -16.261 -2.573 1.990  0.651  H8  A1BG5 32 
A1BG5 H10 H13 H 0 1 N N N N N N -8.684  4.442 -19.655 -6.156 -1.160 -0.395 H10 A1BG5 33 
A1BG5 H14 H14 H 0 1 N N N N N N -8.839  3.360 -13.274 1.505  1.952  -0.470 H14 A1BG5 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 
A1BG5 C1  C2  SING N N 1  
A1BG5 C2  C3  DOUB Y N 2  
A1BG5 C3  N1  SING Y N 3  
A1BG5 N1  C4  SING Y N 4  
A1BG5 C4  C5  DOUB Y N 5  
A1BG5 C5  C6  SING Y N 6  
A1BG5 C6  C7  SING N N 7  
A1BG5 C7  O1  DOUB N N 8  
A1BG5 C7  N2  SING N N 9  
A1BG5 N2  C8  SING N N 10 
A1BG5 C8  C9  DOUB Y N 11 
A1BG5 C9  C10 SING Y N 12 
A1BG5 C10 N3  DOUB Y N 13 
A1BG5 N3  C11 SING Y N 14 
A1BG5 C11 C12 DOUB Y N 15 
A1BG5 C12 C13 SING N N 16 
A1BG5 C6  C14 DOUB Y N 17 
A1BG5 C14 C15 SING Y N 18 
A1BG5 C15 N4  DOUB Y N 19 
A1BG5 C2  N4  SING Y N 20 
A1BG5 N1  C15 SING Y N 21 
A1BG5 C8  C12 SING Y N 22 
A1BG5 C4  H5  SING N N 23 
A1BG5 C5  H6  SING N N 24 
A1BG5 C10 H9  SING N N 25 
A1BG5 C13 H13 SING N N 26 
A1BG5 C13 H12 SING N N 27 
A1BG5 C13 H11 SING N N 28 
A1BG5 C1  H2  SING N N 29 
A1BG5 C1  H1  SING N N 30 
A1BG5 C1  H3  SING N N 31 
A1BG5 C3  H4  SING N N 32 
A1BG5 N2  H7  SING N N 33 
A1BG5 C9  H8  SING N N 34 
A1BG5 C11 H10 SING N N 35 
A1BG5 C14 H14 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 
A1BG5 SMILES           ACDLabs              14.52   "Cc1cnccc1NC(=O)c1cc2nc(C)cn2cc1"                                                                          
A1BG5 InChI            InChI                1.06    "InChI=1S/C15H14N4O/c1-10-8-16-5-3-13(10)18-15(20)12-4-6-19-9-11(2)17-14(19)7-12/h3-9H,1-2H3,(H,16,18,20)" 
A1BG5 InChIKey         InChI                1.06    FOMZSURVVLMOJM-UHFFFAOYSA-N                                                                                
A1BG5 SMILES_CANONICAL CACTVS               3.385   "Cc1cn2ccc(cc2n1)C(=O)Nc3ccncc3C"                                                                          
A1BG5 SMILES           CACTVS               3.385   "Cc1cn2ccc(cc2n1)C(=O)Nc3ccncc3C"                                                                          
A1BG5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1NC(=O)c2ccn3cc(nc3c2)C"                                                                          
A1BG5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1NC(=O)c2ccn3cc(nc3c2)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 
A1BG5 "SYSTEMATIC NAME" ACDLabs              14.52   "(4R)-2-methyl-N-(3-methylpyridin-4-yl)imidazo[1,2-a]pyridine-7-carboxamide" 
A1BG5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-methyl-~{N}-(3-methylpyridin-4-yl)imidazo[1,2-a]pyridine-7-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 
A1BG5 "Create component" 2024-11-11 RCSB 
A1BG5 "Initial release"  2025-02-26 RCSB 
# 
