data_A1BGW
# 
_chem_comp.id                                    A1BGW 
_chem_comp.name                                  "4-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-2-[(3S)-piperidin-3-yl]-1H-imidazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H22 N6 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                        302.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGW 
_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        7HPC 
_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 
A1BGW N1  N1  N 0 1 Y N N N N N -7.686  4.792 -17.205 -4.292 0.707  0.761  N1  A1BGW 1  
A1BGW N3  N2  N 0 1 Y N N N N N -8.800  4.500 -12.401 1.242  -0.450 0.110  N3  A1BGW 2  
A1BGW C4  C1  C 0 1 N N N N N N -10.043 4.306 -16.498 -3.096 -1.326 -0.179 C4  A1BGW 3  
A1BGW C5  C2  C 0 1 N N N N N N -9.176  5.590 -14.617 -0.766 -2.015 0.009  C5  A1BGW 4  
A1BGW C6  C3  C 0 1 Y N N N N N -8.897  5.631 -13.177 0.665  -1.705 0.104  C6  A1BGW 5  
A1BGW C7  C4  C 0 1 Y N N N N N -8.606  4.914 -11.108 2.572  -0.627 0.212  C7  A1BGW 6  
A1BGW C8  C5  C 0 1 N N S N N N -8.274  4.099 -9.897  3.599  0.474  0.250  C8  A1BGW 7  
A1BGW C10 C6  C 0 1 N N N N N N -9.976  3.338 -8.055  4.959  2.046  -1.131 C10 A1BGW 8  
A1BGW C13 C7  C 0 1 Y N N N N N -8.757  6.705 -12.315 1.692  -2.600 0.205  C13 A1BGW 9  
A1BGW C15 C8  C 0 1 Y N N N N N -9.160  4.825 -18.874 -4.298 0.549  -1.408 C15 A1BGW 10 
A1BGW C1  C9  C 0 1 N N N N N N -5.587  5.301 -18.435 -5.567 2.825  1.152  C1  A1BGW 11 
A1BGW C2  C10 C 0 1 Y N N N N N -7.045  5.053 -18.329 -4.945 1.742  0.309  C2  A1BGW 12 
A1BGW C3  C11 C 0 1 Y N N N N N -9.022  4.652 -17.532 -3.882 -0.044 -0.273 C3  A1BGW 13 
A1BGW N2  N3  N 0 1 N N N N N N -9.560  4.421 -15.131 -1.667 -1.016 -0.084 N2  A1BGW 14 
A1BGW O1  O1  O 0 1 N N N N N N -9.059  6.598 -15.311 -1.140 -3.173 0.015  O1  A1BGW 15 
A1BGW C9  C12 C 0 1 N N N N N N -9.164  4.469 -8.688  3.960  0.887  -1.180 C9  A1BGW 16 
A1BGW C11 C13 C 0 1 N N N N N N -9.273  2.006 -8.181  4.347  3.208  -0.346 C11 A1BGW 17 
A1BGW N4  N4  N 0 1 N N N N N N -9.104  1.719 -9.608  4.021  2.763  1.015  N4  A1BGW 18 
A1BGW C12 C14 C 0 1 N N N N N N -8.123  2.617 -10.237 3.027  1.682  0.995  C12 A1BGW 19 
A1BGW N5  N5  N 0 1 Y N N N N N -8.533  6.255 -11.082 2.830  -1.909 0.273  N5  A1BGW 20 
A1BGW C14 C15 C 0 1 N N N N N N -8.823  8.175 -12.559 1.562  -4.101 0.239  C14 A1BGW 21 
A1BGW N6  N6  N 0 1 Y N N N N N -7.907  5.096 -19.359 -4.972 1.682  -1.040 N6  A1BGW 22 
A1BGW H7  H2  H 0 1 N N N N N N -8.860  3.554 -12.719 0.777  0.399  0.048  H7  A1BGW 23 
A1BGW H4  H3  H 0 1 N N N N N N -10.902 4.982 -16.620 -3.408 -1.879 0.707  H4  A1BGW 24 
A1BGW H5  H4  H 0 1 N N N N N N -10.367 3.268 -16.665 -3.279 -1.930 -1.068 H5  A1BGW 25 
A1BGW H8  H5  H 0 1 N N N N N N -7.264  4.422 -9.605  4.494  0.119  0.763  H8  A1BGW 26 
A1BGW H12 H6  H 0 1 N N N N N N -10.127 3.562 -6.989  5.875  1.717  -0.640 H12 A1BGW 27 
A1BGW H11 H7  H 0 1 N N N N N N -10.952 3.275 -8.559  5.188  2.372  -2.146 H11 A1BGW 28 
A1BGW H21 H8  H 0 1 N N N N N N -10.075 4.761 -19.444 -4.131 0.198  -2.416 H21 A1BGW 29 
A1BGW H1  H9  H 0 1 N N N N N N -5.130  5.233 -17.437 -4.840 3.622  1.314  H1  A1BGW 30 
A1BGW H3  H10 H 0 1 N N N N N N -5.134  4.548 -19.097 -6.440 3.229  0.639  H3  A1BGW 31 
A1BGW H2  H11 H 0 1 N N N N N N -5.415  6.305 -18.850 -5.870 2.409  2.113  H2  A1BGW 32 
A1BGW H6  H12 H 0 1 N N N N N N -9.515  3.601 -14.561 -1.370 -0.093 -0.089 H6  A1BGW 33 
A1BGW H10 H13 H 0 1 N N N N N N -8.509  4.885 -7.908  4.408  0.041  -1.701 H10 A1BGW 34 
A1BGW H9  H14 H 0 1 N N N N N N -9.873  5.241 -9.021  3.059  1.204  -1.705 H9  A1BGW 35 
A1BGW H14 H15 H 0 1 N N N N N N -8.290  2.055 -7.691  5.062  4.030  -0.298 H14 A1BGW 36 
A1BGW H13 H16 H 0 1 N N N N N N -9.879  1.218 -7.710  3.439  3.546  -0.845 H13 A1BGW 37 
A1BGW H24 H17 H 0 1 N N N N N N -8.792  0.775 -9.713  4.852  2.481  1.512  H24 A1BGW 38 
A1BGW H17 H19 H 0 1 N N N N N N -7.119  2.297 -9.920  2.125  2.026  0.490  H17 A1BGW 39 
A1BGW H16 H20 H 0 1 N N N N N N -8.215  2.509 -11.328 2.782  1.395  2.018  H16 A1BGW 40 
A1BGW H18 H22 H 0 1 N N N N N N -8.665  8.712 -11.612 1.605  -4.493 -0.778 H18 A1BGW 41 
A1BGW H20 H23 H 0 1 N N N N N N -8.042  8.463 -13.278 2.378  -4.524 0.825  H20 A1BGW 42 
A1BGW H19 H24 H 0 1 N N N N N N -9.811  8.435 -12.967 0.609  -4.373 0.692  H19 A1BGW 43 
A1BGW H22 H25 H 0 1 N N N N N N -7.675  5.291 -20.312 -5.391 2.322  -1.637 H22 A1BGW 44 
# 
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 
A1BGW C1  C2  SING N N 1  
A1BGW C2  N1  DOUB Y N 2  
A1BGW N1  C3  SING Y N 3  
A1BGW C3  C4  SING N N 4  
A1BGW C4  N2  SING N N 5  
A1BGW N2  C5  SING N N 6  
A1BGW C5  O1  DOUB N N 7  
A1BGW C5  C6  SING N N 8  
A1BGW C6  N3  SING Y N 9  
A1BGW N3  C7  SING Y N 10 
A1BGW C7  C8  SING N N 11 
A1BGW C8  C9  SING N N 12 
A1BGW C9  C10 SING N N 13 
A1BGW C10 C11 SING N N 14 
A1BGW C11 N4  SING N N 15 
A1BGW N4  C12 SING N N 16 
A1BGW C7  N5  DOUB Y N 17 
A1BGW N5  C13 SING Y N 18 
A1BGW C13 C14 SING N N 19 
A1BGW C3  C15 DOUB Y N 20 
A1BGW C15 N6  SING Y N 21 
A1BGW C2  N6  SING Y N 22 
A1BGW C6  C13 DOUB Y N 23 
A1BGW C8  C12 SING N N 24 
A1BGW N3  H7  SING N N 25 
A1BGW C4  H4  SING N N 26 
A1BGW C4  H5  SING N N 27 
A1BGW C8  H8  SING N N 28 
A1BGW C10 H12 SING N N 29 
A1BGW C10 H11 SING N N 30 
A1BGW C15 H21 SING N N 31 
A1BGW C1  H1  SING N N 32 
A1BGW C1  H3  SING N N 33 
A1BGW C1  H2  SING N N 34 
A1BGW N2  H6  SING N N 35 
A1BGW C9  H10 SING N N 36 
A1BGW C9  H9  SING N N 37 
A1BGW C11 H14 SING N N 38 
A1BGW C11 H13 SING N N 39 
A1BGW N4  H24 SING N N 40 
A1BGW C12 H17 SING N N 41 
A1BGW C12 H16 SING N N 42 
A1BGW C14 H18 SING N N 43 
A1BGW C14 H20 SING N N 44 
A1BGW C14 H19 SING N N 45 
A1BGW N6  H22 SING N N 46 
# 
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 
A1BGW SMILES           ACDLabs              14.52   "Cc1[NH]cc(n1)CNC(=O)c1[NH]c(nc1C)C1CCCNC1"                                                                                                           
A1BGW InChI            InChI                1.06    "InChI=1S/C15H22N6O/c1-9-13(15(22)18-8-12-7-17-10(2)20-12)21-14(19-9)11-4-3-5-16-6-11/h7,11,16H,3-6,8H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t11-/m0/s1" 
A1BGW InChIKey         InChI                1.06    ZVEYJTBRDUORTQ-NSHDSACASA-N                                                                                                                           
A1BGW SMILES_CANONICAL CACTVS               3.385   "Cc1[nH]cc(CNC(=O)c2[nH]c(nc2C)[C@H]3CCCNC3)n1"                                                                                                       
A1BGW SMILES           CACTVS               3.385   "Cc1[nH]cc(CNC(=O)c2[nH]c(nc2C)[CH]3CCCNC3)n1"                                                                                                        
A1BGW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c(n1)[C@H]2CCCNC2)C(=O)NCc3c[nH]c(n3)C"                                                                                                     
A1BGW SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c([nH]c(n1)C2CCCNC2)C(=O)NCc3c[nH]c(n3)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 
A1BGW "SYSTEMATIC NAME" ACDLabs              14.52   "4-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-2-[(3S)-piperidin-3-yl]-1H-imidazole-5-carboxamide"             
A1BGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-methyl-~{N}-[(2-methyl-1~{H}-imidazol-4-yl)methyl]-2-[(3~{S})-piperidin-3-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 
A1BGW "Create component" 2024-11-11 RCSB 
A1BGW "Initial release"  2025-02-26 RCSB 
# 
