data_A1BG9
# 
_chem_comp.id                                    A1BG9 
_chem_comp.name                                  "4-methyl-2-[(3S)-piperidin-3-yl]-N-(pyridin-2-yl)-1H-imidazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N5 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                        285.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BG9 
_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        7HPF 
_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 
A1BG9 N1  N1  N 0 1 Y N N N N N -8.690  5.683 -10.622 -1.890 2.079  0.085  N1  A1BG9 1  
A1BG9 N3  N2  N 0 1 Y N N N N N -8.542  4.041 -12.108 -0.990 0.114  0.155  N3  A1BG9 2  
A1BG9 C4  C1  C 0 1 N N S N N N -8.498  3.460 -9.563  -3.524 0.185  0.184  C4  A1BG9 3  
A1BG9 C5  C2  C 0 1 N N N N N N -9.854  2.959 -9.101  -3.959 -0.197 -1.233 C5  A1BG9 4  
A1BG9 C6  C3  C 0 1 N N N N N N -9.771  2.273 -7.737  -5.331 -0.873 -1.174 C6  A1BG9 5  
A1BG9 C7  C4  C 0 1 N N N N N N -8.436  1.572 -7.566  -5.252 -2.097 -0.259 C7  A1BG9 6  
A1BG9 C8  C5  C 0 1 N N N N N N -7.534  2.296 -9.747  -3.498 -1.070 1.060  C8  A1BG9 7  
A1BG9 C10 C6  C 0 1 N N N N N N -8.618  5.361 -14.254 1.471  0.771  0.096  C10 A1BG9 8  
A1BG9 C13 C7  C 0 1 Y N N N N N -10.525 3.635 -18.323 5.077  -2.334 -0.143 C13 A1BG9 9  
A1BG9 C15 C8  C 0 1 Y N N N N N -8.445  4.736 -18.370 5.438  0.028  -0.139 C15 A1BG9 10 
A1BG9 C1  C9  C 0 1 N N N N N N -8.865  7.705 -11.982 0.131  3.603  -0.002 C1  A1BG9 11 
A1BG9 C2  C10 C 0 1 Y N N N N N -8.724  6.228 -11.838 -0.571 2.271  0.060  C2  A1BG9 12 
A1BG9 C3  C11 C 0 1 Y N N N N N -8.577  4.349 -10.766 -2.148 0.798  0.141  C3  A1BG9 13 
A1BG9 N2  N3  N 0 1 N N N N N N -7.841  1.159 -8.849  -4.834 -1.679 1.086  N2  A1BG9 14 
A1BG9 C9  C12 C 0 1 Y N N N N N -8.610  5.233 -12.792 0.030  1.045  0.103  C9  A1BG9 15 
A1BG9 O1  O1  O 0 1 N N N N N N -8.126  6.348 -14.785 2.265  1.691  0.047  O1  A1BG9 16 
A1BG9 N4  N4  N 0 1 N N N N N N -9.269  4.389 -14.941 1.916  -0.501 0.142  N4  A1BG9 17 
A1BG9 C11 C13 C 0 1 Y N N N N N -9.399  4.292 -16.335 3.278  -0.767 0.028  C11 A1BG9 18 
A1BG9 C12 C14 C 0 1 Y N N N N N -10.481 3.665 -16.950 3.720  -2.084 -0.030 C12 A1BG9 19 
A1BG9 C14 C15 C 0 1 Y N N N N N -9.480  4.153 -19.051 5.947  -1.255 -0.196 C14 A1BG9 20 
A1BG9 N5  N5  N 0 1 Y N N N N N -8.376  4.802 -17.030 4.140  0.236  -0.035 N5  A1BG9 21 
A1BG9 H14 H2  H 0 1 N N N N N N -8.479  3.127 -12.508 -0.890 -0.850 0.193  H14 A1BG9 22 
A1BG9 H4  H3  H 0 1 N N N N N N -8.095  4.072 -8.743  -4.231 0.904  0.600  H4  A1BG9 23 
A1BG9 H6  H4  H 0 1 N N N N N N -10.543 3.813 -9.029  -4.021 0.700  -1.850 H6  A1BG9 24 
A1BG9 H5  H5  H 0 1 N N N N N N -10.238 2.239 -9.839  -3.232 -0.886 -1.664 H5  A1BG9 25 
A1BG9 H8  H6  H 0 1 N N N N N N -9.885  3.029 -6.946  -6.066 -0.171 -0.779 H8  A1BG9 26 
A1BG9 H7  H7  H 0 1 N N N N N N -10.580 1.532 -7.656  -5.627 -1.186 -2.175 H7  A1BG9 27 
A1BG9 H10 H8  H 0 1 N N N N N N -7.741  2.258 -7.061  -6.231 -2.573 -0.202 H10 A1BG9 28 
A1BG9 H9  H9  H 0 1 N N N N N N -8.586  0.677 -6.944  -4.527 -2.805 -0.661 H9  A1BG9 29 
A1BG9 H13 H10 H 0 1 N N N N N N -6.513  2.647 -9.536  -2.781 -1.783 0.652  H13 A1BG9 30 
A1BG9 H12 H11 H 0 1 N N N N N N -7.595  1.949 -10.789 -3.203 -0.799 2.074  H12 A1BG9 31 
A1BG9 H17 H12 H 0 1 N N N N N N -11.377 3.206 -18.829 5.450  -3.347 -0.186 H17 A1BG9 32 
A1BG9 H19 H13 H 0 1 N N N N N N -7.638  5.168 -18.943 6.111  0.871  -0.188 H19 A1BG9 33 
A1BG9 H1  H14 H 0 1 N N N N N N -8.925  8.167 -10.986 0.313  3.966  1.009  H1  A1BG9 34 
A1BG9 H3  H15 H 0 1 N N N N N N -7.993  8.106 -12.520 1.082  3.488  -0.524 H3  A1BG9 35 
A1BG9 H2  H16 H 0 1 N N N N N N -9.781  7.932 -12.547 -0.493 4.318  -0.538 H2  A1BG9 36 
A1BG9 H21 H17 H 0 1 N N N N N N -6.992  0.665 -8.661  -5.509 -1.052 1.496  H21 A1BG9 37 
A1BG9 H15 H19 H 0 1 N N N N N N -9.700  3.668 -14.399 1.287  -1.231 0.255  H15 A1BG9 38 
A1BG9 H16 H20 H 0 1 N N N N N N -11.266 3.214 -16.362 3.015  -2.901 0.013  H16 A1BG9 39 
A1BG9 H18 H21 H 0 1 N N N N N N -9.476  4.102 -20.130 7.012  -1.416 -0.280 H18 A1BG9 40 
# 
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 
A1BG9 C1  C2  SING N N 1  
A1BG9 C2  N1  SING Y N 2  
A1BG9 N1  C3  DOUB Y N 3  
A1BG9 C3  C4  SING N N 4  
A1BG9 C4  C5  SING N N 5  
A1BG9 C5  C6  SING N N 6  
A1BG9 C6  C7  SING N N 7  
A1BG9 C7  N2  SING N N 8  
A1BG9 N2  C8  SING N N 9  
A1BG9 C3  N3  SING Y N 10 
A1BG9 N3  C9  SING Y N 11 
A1BG9 C9  C10 SING N N 12 
A1BG9 C10 O1  DOUB N N 13 
A1BG9 C10 N4  SING N N 14 
A1BG9 N4  C11 SING N N 15 
A1BG9 C11 C12 DOUB Y N 16 
A1BG9 C12 C13 SING Y N 17 
A1BG9 C13 C14 DOUB Y N 18 
A1BG9 C14 C15 SING Y N 19 
A1BG9 C15 N5  DOUB Y N 20 
A1BG9 C2  C9  DOUB Y N 21 
A1BG9 C11 N5  SING Y N 22 
A1BG9 C4  C8  SING N N 23 
A1BG9 N3  H14 SING N N 24 
A1BG9 C4  H4  SING N N 25 
A1BG9 C5  H6  SING N N 26 
A1BG9 C5  H5  SING N N 27 
A1BG9 C6  H8  SING N N 28 
A1BG9 C6  H7  SING N N 29 
A1BG9 C7  H10 SING N N 30 
A1BG9 C7  H9  SING N N 31 
A1BG9 C8  H13 SING N N 32 
A1BG9 C8  H12 SING N N 33 
A1BG9 C13 H17 SING N N 34 
A1BG9 C15 H19 SING N N 35 
A1BG9 C1  H1  SING N N 36 
A1BG9 C1  H3  SING N N 37 
A1BG9 C1  H2  SING N N 38 
A1BG9 N2  H21 SING N N 39 
A1BG9 N4  H15 SING N N 40 
A1BG9 C12 H16 SING N N 41 
A1BG9 C14 H18 SING N N 42 
# 
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 
A1BG9 SMILES           ACDLabs              14.52   "Cc1nc([NH]c1C(=O)Nc1ccccn1)C1CCCNC1"                                                                                                               
A1BG9 InChI            InChI                1.06    "InChI=1S/C15H19N5O/c1-10-13(15(21)19-12-6-2-3-8-17-12)20-14(18-10)11-5-4-7-16-9-11/h2-3,6,8,11,16H,4-5,7,9H2,1H3,(H,18,20)(H,17,19,21)/t11-/m0/s1" 
A1BG9 InChIKey         InChI                1.06    XCVYJDDLPGWFGF-NSHDSACASA-N                                                                                                                         
A1BG9 SMILES_CANONICAL CACTVS               3.385   "Cc1nc([nH]c1C(=O)Nc2ccccn2)[C@H]3CCCNC3"                                                                                                           
A1BG9 SMILES           CACTVS               3.385   "Cc1nc([nH]c1C(=O)Nc2ccccn2)[CH]3CCCNC3"                                                                                                            
A1BG9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c(n1)[C@H]2CCCNC2)C(=O)Nc3ccccn3"                                                                                                         
A1BG9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c(n1)C2CCCNC2)C(=O)Nc3ccccn3"                                                                                                             
# 
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 
A1BG9 "SYSTEMATIC NAME" ACDLabs              14.52   "4-methyl-2-[(3S)-piperidin-3-yl]-N-(pyridin-2-yl)-1H-imidazole-5-carboxamide"        
A1BG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-methyl-2-[(3~{S})-piperidin-3-yl]-~{N}-pyridin-2-yl-1~{H}-imidazole-5-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 
A1BG9 "Create component" 2024-11-11 RCSB 
A1BG9 "Initial release"  2025-02-26 RCSB 
# 
