data_A1BFK
# 
_chem_comp.id                                    A1BFK 
_chem_comp.name                                  "N,N-dimethyl-5-(piperidin-4-yl)-1,2,4-oxadiazol-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_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                        196.250 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFK 
_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        7HMI 
_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 
A1BFK C10  C1  C 0 1 N N N N N N -47.432 -5.125  -25.859 -2.141 -0.069 -1.249 C10  A1BFK 1  
A1BFK N12  N1  N 0 1 N N N N N N -46.382 -3.328  -24.414 -4.248 -0.198 -0.005 N12  A1BFK 2  
A1BFK C13  C2  C 0 1 N N N N N N -45.696 -2.797  -25.639 -3.616 0.325  1.213  C13  A1BFK 3  
A1BFK C01  C3  C 0 1 N N N N N N -45.815 -9.209  -30.783 4.495  -0.767 -0.011 C01  A1BFK 4  
A1BFK C03  C4  C 0 1 N N N N N N -43.709 -8.017  -29.992 3.841  1.685  0.014  C03  A1BFK 5  
A1BFK C04  C5  C 0 1 Y N N N N N -46.001 -7.059  -29.485 2.119  -0.088 -0.001 C04  A1BFK 6  
A1BFK C07  C6  C 0 1 Y N N N N N -46.753 -5.487  -28.179 0.001  -0.009 0.003  C07  A1BFK 7  
A1BFK C09  C7  C 0 1 N N N N N N -46.884 -4.445  -27.061 -1.434 0.451  0.005  C09  A1BFK 8  
A1BFK C11  C8  C 0 1 N N N N N N -47.597 -4.158  -24.695 -3.612 0.350  -1.210 C11  A1BFK 9  
A1BFK C14  C9  C 0 1 N N N N N N -45.556 -3.844  -26.727 -2.145 -0.095 1.247  C14  A1BFK 10 
A1BFK N02  N2  N 0 1 N N N N N N -45.167 -8.094  -30.080 3.460  0.270  0.001  N02  A1BFK 11 
A1BFK N05  N3  N 0 1 Y N N N N N -47.200 -6.705  -29.904 1.641  -1.304 -0.007 N05  A1BFK 12 
A1BFK N08  N4  N 0 1 Y N N N N N -45.698 -6.296  -28.405 1.064  0.756  0.009  N08  A1BFK 13 
A1BFK O06  O1  O 0 1 Y N N N N N -47.652 -5.719  -29.085 0.428  -1.276 -0.007 O06  A1BFK 14 
A1BFK H101 H1  H 0 0 N N N N N N -48.414 -5.555  -26.108 -1.666 0.351  -2.135 H101 A1BFK 15 
A1BFK H102 H2  H 0 0 N N N N N N -46.745 -5.930  -25.560 -2.073 -1.157 -1.280 H102 A1BFK 16 
A1BFK H121 H3  H 0 0 N N N N N N -46.658 -2.551  -23.849 -5.240 -0.015 -0.005 H121 A1BFK 17 
A1BFK H131 H5  H 0 0 N N N N N N -46.282 -1.954  -26.034 -3.683 1.413  1.218  H131 A1BFK 18 
A1BFK H132 H6  H 0 0 N N N N N N -44.693 -2.445  -25.357 -4.128 -0.075 2.088  H132 A1BFK 19 
A1BFK H011 H7  H 0 0 N N N N N N -46.907 -9.086  -30.738 5.479  -0.298 -0.008 H011 A1BFK 20 
A1BFK H013 H8  H 0 0 N N N N N N -45.490 -9.218  -31.834 4.389  -1.396 0.873  H013 A1BFK 21 
A1BFK H012 H9  H 0 0 N N N N N N -45.533 -10.158 -30.304 4.386  -1.378 -0.907 H012 A1BFK 22 
A1BFK H033 H10 H 0 0 N N N N N N -43.422 -7.116  -29.430 3.937  2.025  1.045  H033 A1BFK 23 
A1BFK H031 H11 H 0 0 N N N N N N -43.325 -8.909  -29.475 4.794  1.809  -0.500 H031 A1BFK 24 
A1BFK H032 H12 H 0 0 N N N N N N -43.283 -7.969  -31.005 3.075  2.272  -0.493 H032 A1BFK 25 
A1BFK H091 H13 H 0 0 N N N N N N -47.575 -3.654  -27.387 -1.467 1.541  0.016  H091 A1BFK 26 
A1BFK H111 H14 H 0 0 N N N N N N -48.433 -3.481  -24.924 -3.680 1.438  -1.193 H111 A1BFK 27 
A1BFK H112 H15 H 0 0 N N N N N N -47.834 -4.741  -23.793 -4.122 -0.031 -2.095 H112 A1BFK 28 
A1BFK H141 H16 H 0 0 N N N N N N -45.136 -3.373  -27.628 -1.672 0.306  2.143  H141 A1BFK 29 
A1BFK H142 H17 H 0 0 N N N N N N -44.879 -4.638  -26.379 -2.077 -1.183 1.255  H142 A1BFK 30 
# 
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 
A1BFK N02 C01  SING N N 1  
A1BFK C03 N02  SING N N 2  
A1BFK C04 N02  SING N N 3  
A1BFK N05 C04  DOUB Y N 4  
A1BFK O06 N05  SING Y N 5  
A1BFK C07 O06  SING Y N 6  
A1BFK N08 C07  DOUB Y N 7  
A1BFK C09 C07  SING N N 8  
A1BFK C10 C09  SING N N 9  
A1BFK C11 C10  SING N N 10 
A1BFK N12 C11  SING N N 11 
A1BFK C13 N12  SING N N 12 
A1BFK C14 C13  SING N N 13 
A1BFK C04 N08  SING Y N 14 
A1BFK C09 C14  SING N N 15 
A1BFK C10 H101 SING N N 16 
A1BFK C10 H102 SING N N 17 
A1BFK N12 H121 SING N N 18 
A1BFK C13 H131 SING N N 19 
A1BFK C13 H132 SING N N 20 
A1BFK C01 H011 SING N N 21 
A1BFK C01 H013 SING N N 22 
A1BFK C01 H012 SING N N 23 
A1BFK C03 H033 SING N N 24 
A1BFK C03 H031 SING N N 25 
A1BFK C03 H032 SING N N 26 
A1BFK C09 H091 SING N N 27 
A1BFK C11 H111 SING N N 28 
A1BFK C11 H112 SING N N 29 
A1BFK C14 H141 SING N N 30 
A1BFK C14 H142 SING N N 31 
# 
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 
A1BFK SMILES           ACDLabs              14.52   "CN(C)c1nc(on1)C1CCNCC1"                                                     
A1BFK InChI            InChI                1.06    "InChI=1S/C9H16N4O/c1-13(2)9-11-8(14-12-9)7-3-5-10-6-4-7/h7,10H,3-6H2,1-2H3" 
A1BFK InChIKey         InChI                1.06    STXBTTYNIARXAD-UHFFFAOYSA-N                                                  
A1BFK SMILES_CANONICAL CACTVS               3.385   "CN(C)c1noc(n1)C2CCNCC2"                                                     
A1BFK SMILES           CACTVS               3.385   "CN(C)c1noc(n1)C2CCNCC2"                                                     
A1BFK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1nc(on1)C2CCNCC2"                                                     
A1BFK SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1nc(on1)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 
A1BFK "SYSTEMATIC NAME" ACDLabs              14.52   "N,N-dimethyl-5-(piperidin-4-yl)-1,2,4-oxadiazol-3-amine"     
A1BFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N},~{N}-dimethyl-5-piperidin-4-yl-1,2,4-oxadiazol-3-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 
A1BFK "Create component" 2024-11-04 RCSB 
A1BFK "Initial release"  2024-11-27 RCSB 
# 
