data_A1BGS
# 
_chem_comp.id                                    A1BGS 
_chem_comp.name                                  "4-methoxy-2-(piperazin-1-yl)-6-{[2-(piperazin-1-yl)pyridin-4-yl]methyl}pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 N7 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                        369.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGS 
_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        7HPH 
_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 
A1BGS N1  N1  N 0 1 Y N N N N N -7.992  5.865 -9.163  -3.066 1.449  -1.252 N1  A1BGS 1  
A1BGS N3  N2  N 0 1 N N N N N N -8.156  1.739 -6.641  -5.689 0.008  2.479  N3  A1BGS 2  
A1BGS C4  C1  C 0 1 Y N N N N N -7.849  4.737 -14.014 1.033  -1.330 -1.460 C4  A1BGS 3  
A1BGS C5  C2  C 0 1 N N N N N N -9.102  4.820 -13.179 -0.119 -1.372 -2.430 C5  A1BGS 4  
A1BGS C6  C3  C 0 1 Y N N N N N -8.725  5.196 -11.762 -1.166 -0.373 -2.010 C6  A1BGS 5  
A1BGS C7  C4  C 0 1 Y N N N N N -8.184  6.439 -11.475 -1.129 0.934  -2.477 C7  A1BGS 6  
A1BGS C8  C5  C 0 1 Y N N N N N -7.832  6.731 -10.177 -2.104 1.825  -2.073 C8  A1BGS 7  
A1BGS C10 C6  C 0 1 N N N N N N -9.598  2.641 -8.466  -5.055 1.001  0.333  C10 A1BGS 8  
A1BGS C13 C7  C 0 1 N N N N N N -8.305  4.143 -6.992  -3.638 -0.686 1.336  C13 A1BGS 9  
A1BGS C15 C8  C 0 1 Y N N N N N -6.825  5.086 -16.046 2.670  -0.141 -0.357 C15 A1BGS 10 
A1BGS C17 C9  C 0 1 N N N N N N -7.897  4.426 -19.376 5.103  2.261  1.024  C17 A1BGS 11 
A1BGS C1  C10 C 0 1 N N N N N N -3.140  4.092 -14.482 4.074  -3.339 1.599  C1  A1BGS 12 
A1BGS O1  O1  O 0 1 N N N N N N -4.366  3.950 -13.742 2.973  -3.509 0.703  O1  A1BGS 13 
A1BGS C2  C11 C 0 1 Y N N N N N -5.524  4.366 -14.295 2.526  -2.402 0.062  C2  A1BGS 14 
A1BGS C3  C12 C 0 1 Y N N N N N -6.633  4.348 -13.479 1.456  -2.484 -0.828 C3  A1BGS 15 
A1BGS C9  C13 C 0 1 Y N N N N N -8.511  4.649 -9.425  -3.136 0.212  -0.785 C9  A1BGS 16 
A1BGS N2  N3  N 0 1 N N N N N N -8.754  3.830 -8.354  -4.167 -0.142 0.078  N2  A1BGS 17 
A1BGS C11 C14 C 0 1 N N N N N N -8.957  1.423 -7.828  -6.218 0.552  1.221  C11 A1BGS 18 
A1BGS C12 C15 C 0 1 N N N N N N -8.565  3.001 -6.029  -4.801 -1.135 2.224  C12 A1BGS 19 
A1BGS C14 C16 C 0 1 Y N N N N N -8.898  4.295 -10.727 -2.187 -0.738 -1.150 C14 A1BGS 20 
A1BGS N4  N4  N 0 1 Y N N N N N -7.950  5.089 -15.299 1.655  -0.189 -1.208 N4  A1BGS 21 
A1BGS N5  N5  N 0 1 N N N N N N -6.931  5.404 -17.350 3.295  1.071  -0.119 N5  A1BGS 22 
A1BGS C16 C17 C 0 1 N N N N N N -8.169  5.207 -18.105 4.389  0.918  0.849  C16 A1BGS 23 
A1BGS N6  N6  N 0 1 N N N N N N -6.736  4.928 -20.126 4.138  3.270  1.480  N6  A1BGS 24 
A1BGS C18 C18 C 0 1 N N N N N N -6.181  6.167 -19.574 3.043  3.423  0.511  C18 A1BGS 25 
A1BGS C19 C19 C 0 1 N N N N N N -5.831  6.007 -18.106 2.329  2.081  0.337  C19 A1BGS 26 
A1BGS N7  N7  N 0 1 Y N N N N N -5.619  4.688 -15.584 3.100  -1.224 0.272  N7  A1BGS 27 
A1BGS H13 H1  H 0 1 N N N N N N -8.266  1.004 -5.972  -5.215 0.723  3.011  H13 A1BGS 28 
A1BGS H5  H3  H 0 1 N N N N N N -9.774  5.584 -13.597 0.238  -1.124 -3.430 H5  A1BGS 29 
A1BGS H6  H4  H 0 1 N N N N N N -9.611  3.845 -13.179 -0.553 -2.372 -2.437 H6  A1BGS 30 
A1BGS H7  H5  H 0 1 N N N N N N -8.041  7.168 -12.259 -0.346 1.251  -3.149 H7  A1BGS 31 
A1BGS H8  H6  H 0 1 N N N N N N -7.408  7.701 -9.964  -2.078 2.842  -2.434 H8  A1BGS 32 
A1BGS H10 H7  H 0 1 N N N N N N -10.558 2.839 -7.966  -4.496 1.790  0.837  H10 A1BGS 33 
A1BGS H9  H8  H 0 1 N N N N N N -9.775  2.431 -9.531  -5.444 1.379  -0.613 H9  A1BGS 34 
A1BGS H16 H9  H 0 1 N N N N N N -8.842  5.035 -6.638  -2.994 -1.538 1.122  H16 A1BGS 35 
A1BGS H17 H10 H 0 1 N N N N N N -7.225  4.350 -7.013  -3.063 0.084  1.852  H17 A1BGS 36 
A1BGS H22 H11 H 0 1 N N N N N N -7.713  3.375 -19.108 5.897  2.157  1.763  H22 A1BGS 37 
A1BGS H21 H12 H 0 1 N N N N N N -8.785  4.489 -20.022 5.532  2.572  0.071  H21 A1BGS 38 
A1BGS H1  H13 H 0 1 N N N N N N -2.303  3.704 -13.883 4.331  -4.300 2.045  H1  A1BGS 39 
A1BGS H2  H14 H 0 1 N N N N N N -3.212  3.526 -15.422 4.932  -2.952 1.050  H2  A1BGS 40 
A1BGS H3  H15 H 0 1 N N N N N N -2.968  5.155 -14.706 3.798  -2.636 2.385  H3  A1BGS 41 
A1BGS H4  H16 H 0 1 N N N N N N -6.556  4.038 -12.447 0.968  -3.429 -1.019 H4  A1BGS 42 
A1BGS H11 H17 H 0 1 N N N N N N -9.754  0.724 -7.535  -6.793 -0.218 0.705  H11 A1BGS 43 
A1BGS H12 H18 H 0 1 N N N N N N -8.304  0.943 -8.572  -6.862 1.405  1.435  H12 A1BGS 44 
A1BGS H14 H19 H 0 1 N N N N N N -9.638  2.961 -5.790  -4.412 -1.512 3.170  H14 A1BGS 45 
A1BGS H15 H20 H 0 1 N N N N N N -7.990  3.163 -5.106  -5.360 -1.923 1.719  H15 A1BGS 46 
A1BGS H18 H21 H 0 1 N N N N N N -9.329  3.324 -10.920 -2.246 -1.746 -0.768 H18 A1BGS 47 
A1BGS H20 H22 H 0 1 N N N N N N -8.887  4.650 -17.485 5.097  0.175  0.483  H20 A1BGS 48 
A1BGS H19 H23 H 0 1 N N N N N N -8.594  6.188 -18.366 3.984  0.595  1.808  H19 A1BGS 49 
A1BGS H29 H24 H 0 1 N N N N N N -6.023  4.227 -20.113 3.781  3.042  2.396  H29 A1BGS 50 
A1BGS H25 H26 H 0 1 N N N N N N -5.271  6.433 -20.133 2.335  4.167  0.877  H25 A1BGS 51 
A1BGS H24 H27 H 0 1 N N N N N N -6.924  6.971 -19.680 3.448  3.747  -0.447 H24 A1BGS 52 
A1BGS H27 H28 H 0 1 N N N N N N -4.943  5.363 -18.019 1.535  2.185  -0.403 H27 A1BGS 53 
A1BGS H26 H29 H 0 1 N N N N N N -5.608  6.997 -17.683 1.901  1.770  1.289  H26 A1BGS 54 
# 
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 
A1BGS C1  O1  SING N N 1  
A1BGS O1  C2  SING N N 2  
A1BGS C2  C3  DOUB Y N 3  
A1BGS C3  C4  SING Y N 4  
A1BGS C4  C5  SING N N 5  
A1BGS C5  C6  SING N N 6  
A1BGS C6  C7  DOUB Y N 7  
A1BGS C7  C8  SING Y N 8  
A1BGS C8  N1  DOUB Y N 9  
A1BGS N1  C9  SING Y N 10 
A1BGS C9  N2  SING N N 11 
A1BGS N2  C10 SING N N 12 
A1BGS C10 C11 SING N N 13 
A1BGS C11 N3  SING N N 14 
A1BGS N3  C12 SING N N 15 
A1BGS C12 C13 SING N N 16 
A1BGS C9  C14 DOUB Y N 17 
A1BGS C4  N4  DOUB Y N 18 
A1BGS N4  C15 SING Y N 19 
A1BGS C15 N5  SING N N 20 
A1BGS N5  C16 SING N N 21 
A1BGS C16 C17 SING N N 22 
A1BGS C17 N6  SING N N 23 
A1BGS N6  C18 SING N N 24 
A1BGS C18 C19 SING N N 25 
A1BGS C15 N7  DOUB Y N 26 
A1BGS C2  N7  SING Y N 27 
A1BGS C6  C14 SING Y N 28 
A1BGS N5  C19 SING N N 29 
A1BGS N2  C13 SING N N 30 
A1BGS N3  H13 SING N N 31 
A1BGS C5  H5  SING N N 32 
A1BGS C5  H6  SING N N 33 
A1BGS C7  H7  SING N N 34 
A1BGS C8  H8  SING N N 35 
A1BGS C10 H10 SING N N 36 
A1BGS C10 H9  SING N N 37 
A1BGS C13 H16 SING N N 38 
A1BGS C13 H17 SING N N 39 
A1BGS C17 H22 SING N N 40 
A1BGS C17 H21 SING N N 41 
A1BGS C1  H1  SING N N 42 
A1BGS C1  H2  SING N N 43 
A1BGS C1  H3  SING N N 44 
A1BGS C3  H4  SING N N 45 
A1BGS C11 H11 SING N N 46 
A1BGS C11 H12 SING N N 47 
A1BGS C12 H14 SING N N 48 
A1BGS C12 H15 SING N N 49 
A1BGS C14 H18 SING N N 50 
A1BGS C16 H20 SING N N 51 
A1BGS C16 H19 SING N N 52 
A1BGS N6  H29 SING N N 53 
A1BGS C18 H25 SING N N 54 
A1BGS C18 H24 SING N N 55 
A1BGS C19 H27 SING N N 56 
A1BGS C19 H26 SING N N 57 
# 
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 
A1BGS SMILES           ACDLabs              14.52   "COc1nc(nc(Cc2ccnc(c2)N2CCNCC2)c1)N1CCNCC1"                                                                                            
A1BGS InChI            InChI                1.06    "InChI=1S/C19H27N7O/c1-27-18-14-16(23-19(24-18)26-10-6-21-7-11-26)12-15-2-3-22-17(13-15)25-8-4-20-5-9-25/h2-3,13-14,20-21H,4-12H2,1H3" 
A1BGS InChIKey         InChI                1.06    JUPFIHBGLOTCIX-UHFFFAOYSA-N                                                                                                            
A1BGS SMILES_CANONICAL CACTVS               3.385   "COc1cc(Cc2ccnc(c2)N3CCNCC3)nc(n1)N4CCNCC4"                                                                                            
A1BGS SMILES           CACTVS               3.385   "COc1cc(Cc2ccnc(c2)N3CCNCC3)nc(n1)N4CCNCC4"                                                                                            
A1BGS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cc(nc(n1)N2CCNCC2)Cc3ccnc(c3)N4CCNCC4"                                                                                            
A1BGS SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cc(nc(n1)N2CCNCC2)Cc3ccnc(c3)N4CCNCC4"                                                                                            
# 
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 
A1BGS "SYSTEMATIC NAME" ACDLabs              14.52   "4-methoxy-2-(piperazin-1-yl)-6-{[2-(piperazin-1-yl)pyridin-4-yl]methyl}pyrimidine" 
A1BGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-methoxy-2-piperazin-1-yl-6-[(2-piperazin-1-ylpyridin-4-yl)methyl]pyrimidine"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BGS "Create component" 2024-11-11 RCSB 
A1BGS "Initial release"  2025-02-26 RCSB 
# 
