data_A1BFO
# 
_chem_comp.id                                    A1BFO 
_chem_comp.name                                  "N-ethyl-1-(pyridin-4-yl)piperidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        205.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFO 
_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        7HN1 
_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 
A1BFO N1  N1  N 0 1 N N N N N N -42.803 -19.863 -16.506 3.567  0.248  -0.341 N1  A1BFO 1  
A1BFO N3  N2  N 0 1 Y N N N N N -37.715 -14.337 -18.998 -4.687 -0.095 0.330  N3  A1BFO 2  
A1BFO C4  C1  C 0 1 N N N N N N -42.834 -17.588 -17.579 1.393  1.343  -0.621 C4  A1BFO 3  
A1BFO C5  C2  C 0 1 N N N N N N -41.746 -16.796 -16.867 -0.072 1.307  -0.178 C5  A1BFO 4  
A1BFO C6  C3  C 0 1 N N N N N N -40.124 -18.567 -17.335 0.064  -1.071 0.271  C6  A1BFO 5  
A1BFO C7  C4  C 0 1 N N N N N N -41.107 -19.308 -18.209 1.532  -1.105 -0.158 C7  A1BFO 6  
A1BFO C8  C5  C 0 1 Y N N N N N -39.506 -16.188 -17.936 -2.005 -0.043 -0.199 C8  A1BFO 7  
A1BFO C10 C6  C 0 1 Y N N N N N -37.798 -15.583 -19.480 -4.102 -1.187 -0.125 C10 A1BFO 8  
A1BFO C1  C7  C 0 1 N N N N N N -43.157 -22.047 -15.400 5.900  -0.298 0.166  C1  A1BFO 9  
A1BFO C11 C8  C 0 1 Y N N N N N -38.517 -14.020 -17.977 -4.015 1.022  0.536  C11 A1BFO 10 
A1BFO C12 C9  C 0 1 Y N N N N N -39.423 -14.892 -17.415 -2.661 1.090  0.282  C12 A1BFO 11 
A1BFO C2  C10 C 0 1 N N N N N N -42.973 -21.311 -16.698 4.461  -0.306 0.685  C2  A1BFO 12 
A1BFO C3  C11 C 0 1 N N N N N N -42.538 -19.085 -17.730 2.174  0.257  0.123  C3  A1BFO 13 
A1BFO C9  C12 C 0 1 Y N N N N N -38.661 -16.538 -18.997 -2.752 -1.202 -0.404 C9  A1BFO 14 
A1BFO N2  N3  N 0 1 N N N N N N -40.402 -17.121 -17.406 -0.640 -0.016 -0.469 N2  A1BFO 15 
A1BFO H6  H1  H 0 1 N N N N N N -43.640 -19.507 -16.091 3.862  1.173  -0.617 H6  A1BFO 16 
A1BFO H9  H3  H 0 1 N N N N N N -42.967 -17.161 -18.584 1.453  1.164  -1.695 H9  A1BFO 17 
A1BFO H8  H4  H 0 1 N N N N N N -43.768 -17.479 -17.008 1.818  2.320  -0.391 H8  A1BFO 18 
A1BFO H10 H5  H 0 1 N N N N N N -41.937 -15.721 -17.004 -0.132 1.500  0.893  H10 A1BFO 19 
A1BFO H11 H6  H 0 1 N N N N N N -41.770 -17.038 -15.794 -0.633 2.070  -0.717 H11 A1BFO 20 
A1BFO H13 H7  H 0 1 N N N N N N -39.100 -18.762 -17.687 -0.399 -2.034 0.059  H13 A1BFO 21 
A1BFO H12 H8  H 0 1 N N N N N N -40.226 -18.910 -16.295 0.003  -0.866 1.340  H12 A1BFO 22 
A1BFO H15 H9  H 0 1 N N N N N N -41.013 -18.946 -19.243 2.058  -1.878 0.403  H15 A1BFO 23 
A1BFO H14 H10 H 0 1 N N N N N N -40.879 -20.384 -18.175 1.594  -1.324 -1.224 H14 A1BFO 24 
A1BFO H17 H11 H 0 1 N N N N N N -37.147 -15.855 -20.298 -4.688 -2.081 -0.280 H17 A1BFO 25 
A1BFO H3  H12 H 0 1 N N N N N N -43.279 -23.122 -15.601 6.199  0.725  -0.062 H3  A1BFO 26 
A1BFO H2  H13 H 0 1 N N N N N N -42.274 -21.891 -14.762 6.563  -0.709 0.928  H2  A1BFO 27 
A1BFO H1  H14 H 0 1 N N N N N N -44.052 -21.666 -14.886 5.964  -0.905 -0.737 H1  A1BFO 28 
A1BFO H18 H15 H 0 1 N N N N N N -38.451 -13.022 -17.569 -4.532 1.894  0.909  H18 A1BFO 29 
A1BFO H19 H16 H 0 1 N N N N N N -40.053 -14.584 -16.594 -2.117 2.007  0.454  H19 A1BFO 30 
A1BFO H5  H17 H 0 1 N N N N N N -42.080 -21.707 -17.204 4.397  0.301  1.588  H5  A1BFO 31 
A1BFO H4  H18 H 0 1 N N N N N N -43.858 -21.482 -17.329 4.162  -1.329 0.913  H4  A1BFO 32 
A1BFO H7  H19 H 0 1 N N N N N N -43.205 -19.466 -18.518 2.148  0.458  1.194  H7  A1BFO 33 
A1BFO H16 H20 H 0 1 N N N N N N -38.687 -17.530 -19.423 -2.280 -2.099 -0.776 H16 A1BFO 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 
A1BFO C1  C2  SING N N 1  
A1BFO C2  N1  SING N N 2  
A1BFO N1  C3  SING N N 3  
A1BFO C3  C4  SING N N 4  
A1BFO C4  C5  SING N N 5  
A1BFO C5  N2  SING N N 6  
A1BFO N2  C6  SING N N 7  
A1BFO C6  C7  SING N N 8  
A1BFO N2  C8  SING N N 9  
A1BFO C8  C9  DOUB Y N 10 
A1BFO C9  C10 SING Y N 11 
A1BFO C10 N3  DOUB Y N 12 
A1BFO N3  C11 SING Y N 13 
A1BFO C11 C12 DOUB Y N 14 
A1BFO C3  C7  SING N N 15 
A1BFO C8  C12 SING Y N 16 
A1BFO N1  H6  SING N N 17 
A1BFO C4  H9  SING N N 18 
A1BFO C4  H8  SING N N 19 
A1BFO C5  H10 SING N N 20 
A1BFO C5  H11 SING N N 21 
A1BFO C6  H13 SING N N 22 
A1BFO C6  H12 SING N N 23 
A1BFO C7  H15 SING N N 24 
A1BFO C7  H14 SING N N 25 
A1BFO C10 H17 SING N N 26 
A1BFO C1  H3  SING N N 27 
A1BFO C1  H2  SING N N 28 
A1BFO C1  H1  SING N N 29 
A1BFO C11 H18 SING N N 30 
A1BFO C12 H19 SING N N 31 
A1BFO C2  H5  SING N N 32 
A1BFO C2  H4  SING N N 33 
A1BFO C3  H7  SING N N 34 
A1BFO C9  H16 SING N N 35 
# 
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 
A1BFO SMILES           ACDLabs              14.52   "CCNC1CCN(CC1)c1ccncc1"                                                                         
A1BFO InChI            InChI                1.06    "InChI=1S/C12H19N3/c1-2-14-11-5-9-15(10-6-11)12-3-7-13-8-4-12/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3" 
A1BFO InChIKey         InChI                1.06    SZIYLERKSNSGON-UHFFFAOYSA-N                                                                     
A1BFO SMILES_CANONICAL CACTVS               3.385   "CCNC1CCN(CC1)c2ccncc2"                                                                         
A1BFO SMILES           CACTVS               3.385   "CCNC1CCN(CC1)c2ccncc2"                                                                         
A1BFO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCNC1CCN(CC1)c2ccncc2"                                                                         
A1BFO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCNC1CCN(CC1)c2ccncc2"                                                                         
# 
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 
A1BFO "SYSTEMATIC NAME" ACDLabs              14.52   "N-ethyl-1-(pyridin-4-yl)piperidin-4-amine"   
A1BFO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-ethyl-1-pyridin-4-yl-piperidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BFO "Create component" 2024-11-04 RCSB 
A1BFO "Initial release"  2024-11-27 RCSB 
# 
