data_A1BEM
# 
_chem_comp.id                                    A1BEM 
_chem_comp.name                                  "N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H20 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-30 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        248.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEM 
_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        3RME 
_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 
A1BEM C1  C1  C 0 1 N N N N N N 0.982  49.579 65.747 4.883  2.519  0.085  C1  A1BEM 1  
A1BEM N1  N1  N 0 1 N N N N N N 1.374  48.020 67.612 2.984  0.979  0.013  N1  A1BEM 2  
A1BEM O1  O1  O 0 1 N N N N N N 1.861  45.755 67.555 0.829  1.481  -0.185 O1  A1BEM 3  
A1BEM C2  C2  C 0 1 N N N N N N 1.000  48.134 66.211 3.362  2.394  -0.030 C2  A1BEM 4  
A1BEM N2  N2  N 0 1 Y N N N N N 1.762  47.458 71.917 -0.384 -2.456 0.036  N2  A1BEM 5  
A1BEM C3  C3  C 0 1 N N N N N N 1.774  46.817 68.168 1.686  0.626  -0.072 C3  A1BEM 6  
A1BEM N3  N3  N 0 1 N N N N N N 0.111  48.144 70.328 -1.034 -0.207 -0.019 N3  A1BEM 7  
A1BEM C4  C4  C 0 1 Y N N N N N 2.127  46.857 69.615 1.305  -0.798 -0.029 C4  A1BEM 8  
A1BEM N4  N4  N 0 1 N N N N N N -2.426 49.351 69.924 -3.714 0.751  0.048  N4  A1BEM 9  
A1BEM C5  C5  C 0 1 Y N N N N N 3.328  46.223 69.987 2.285  -1.797 -0.013 C5  A1BEM 10 
A1BEM C6  C6  C 0 1 Y N N N N N 3.735  46.209 71.316 1.875  -3.118 0.028  C6  A1BEM 11 
A1BEM C7  C7  C 0 1 Y N N N N N 2.923  46.837 72.236 0.524  -3.413 0.052  C7  A1BEM 12 
A1BEM C8  C8  C 0 1 Y N N N N N 1.332  47.485 70.616 -0.048 -1.176 -0.003 C8  A1BEM 13 
A1BEM C9  C9  C 0 1 N N N N N N -1.000 47.335 69.809 -1.919 -0.374 -1.179 C9  A1BEM 14 
A1BEM C10 C10 C 0 1 N N N N N N -1.937 48.242 69.012 -2.944 0.762  -1.204 C10 A1BEM 15 
A1BEM C11 C11 C 0 1 N N N N N N -1.291 50.155 70.525 -2.828 0.918  1.209  C11 A1BEM 16 
A1BEM C12 C12 C 0 1 N N N N N N -0.305 49.231 71.235 -1.803 -0.218 1.233  C12 A1BEM 17 
A1BEM C13 C13 C 0 1 N N N N N N -3.404 50.249 69.219 -4.761 1.781  0.032  C13 A1BEM 18 
A1BEM H1  H1  H 0 1 N N N N N N 0.695  49.620 64.686 5.165  3.571  0.054  H1  A1BEM 19 
A1BEM H2  H2  H 0 1 N N N N N N 0.255  50.147 66.346 5.213  2.082  1.028  H2  A1BEM 20 
A1BEM H3  H3  H 0 1 N N N N N N 1.983  50.017 65.874 5.355  1.991  -0.744 H3  A1BEM 21 
A1BEM H4  H4  H 0 1 N N N N N N 1.341  48.835 68.191 3.668  0.297  0.103  H4  A1BEM 22 
A1BEM H5  H5  H 0 1 N N N N N N -0.003 47.704 66.074 2.891  2.921  0.799  H5  A1BEM 23 
A1BEM H6  H6  H 0 1 N N N N N N 1.725  47.574 65.602 3.032  2.830  -0.973 H6  A1BEM 24 
A1BEM H8  H8  H 0 1 N N N N N N 3.937  45.744 69.235 3.334  -1.544 -0.032 H8  A1BEM 25 
A1BEM H9  H9  H 0 1 N N N N N N 4.652  45.725 71.616 2.606  -3.914 0.041  H9  A1BEM 26 
A1BEM H10 H10 H 0 1 N N N N N N 3.230  46.834 73.271 0.206  -4.444 0.084  H10 A1BEM 27 
A1BEM H11 H11 H 0 1 N N N N N N -1.549 46.880 70.646 -1.328 -0.350 -2.095 H11 A1BEM 28 
A1BEM H12 H12 H 0 1 N N N N N N -0.607 46.543 69.155 -2.437 -1.331 -1.106 H12 A1BEM 29 
A1BEM H13 H13 H 0 1 N N N N N N -1.396 48.676 68.158 -3.621 0.623  -2.047 H13 A1BEM 30 
A1BEM H14 H14 H 0 1 N N N N N N -2.794 47.659 68.645 -2.428 1.716  -1.304 H14 A1BEM 31 
A1BEM H15 H15 H 0 1 N N N N N N -0.767 50.698 69.724 -2.310 1.874  1.136  H15 A1BEM 32 
A1BEM H16 H16 H 0 1 N N N N N N -1.700 50.875 71.249 -3.420 0.894  2.124  H16 A1BEM 33 
A1BEM H17 H17 H 0 1 N N N N N N -0.787 48.799 72.125 -2.320 -1.172 1.334  H17 A1BEM 34 
A1BEM H18 H18 H 0 1 N N N N N N 0.580  49.809 71.541 -1.127 -0.080 2.077  H18 A1BEM 35 
A1BEM H19 H19 H 0 1 N N N N N N -3.738 51.040 69.907 -4.300 2.767  -0.020 H19 A1BEM 36 
A1BEM H20 H20 H 0 1 N N N N N N -2.918 50.705 68.344 -5.402 1.633  -0.837 H20 A1BEM 37 
A1BEM H21 H21 H 0 1 N N N N N N -4.272 49.659 68.890 -5.358 1.706  0.941  H21 A1BEM 38 
# 
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 
A1BEM C1  C2  SING N N 1  
A1BEM C2  N1  SING N N 2  
A1BEM O1  C3  DOUB N N 3  
A1BEM N1  C3  SING N N 4  
A1BEM C3  C4  SING N N 5  
A1BEM C10 C9  SING N N 6  
A1BEM C10 N4  SING N N 7  
A1BEM C13 N4  SING N N 8  
A1BEM C4  C5  DOUB Y N 9  
A1BEM C4  C8  SING Y N 10 
A1BEM C9  N3  SING N N 11 
A1BEM N4  C11 SING N N 12 
A1BEM C5  C6  SING Y N 13 
A1BEM N3  C8  SING N N 14 
A1BEM N3  C12 SING N N 15 
A1BEM C11 C12 SING N N 16 
A1BEM C8  N2  DOUB Y N 17 
A1BEM C6  C7  DOUB Y N 18 
A1BEM N2  C7  SING Y N 19 
A1BEM C1  H1  SING N N 20 
A1BEM C1  H2  SING N N 21 
A1BEM C1  H3  SING N N 22 
A1BEM N1  H4  SING N N 23 
A1BEM C2  H5  SING N N 24 
A1BEM C2  H6  SING N N 25 
A1BEM C5  H8  SING N N 26 
A1BEM C6  H9  SING N N 27 
A1BEM C7  H10 SING N N 28 
A1BEM C9  H11 SING N N 29 
A1BEM C9  H12 SING N N 30 
A1BEM C10 H13 SING N N 31 
A1BEM C10 H14 SING N N 32 
A1BEM C11 H15 SING N N 33 
A1BEM C11 H16 SING N N 34 
A1BEM C12 H17 SING N N 35 
A1BEM C12 H18 SING N N 36 
A1BEM C13 H19 SING N N 37 
A1BEM C13 H20 SING N N 38 
A1BEM C13 H21 SING N N 39 
# 
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 
A1BEM SMILES           ACDLabs              14.52   "CN1CCN(CC1)c1ncccc1C(=O)NCC"                                                                           
A1BEM InChI            InChI                1.06    "InChI=1S/C13H20N4O/c1-3-14-13(18)11-5-4-6-15-12(11)17-9-7-16(2)8-10-17/h4-6H,3,7-10H2,1-2H3,(H,14,18)" 
A1BEM InChIKey         InChI                1.06    KCRYVRIFQJRTDD-UHFFFAOYSA-N                                                                             
A1BEM SMILES_CANONICAL CACTVS               3.385   "CCNC(=O)c1cccnc1N2CCN(C)CC2"                                                                           
A1BEM SMILES           CACTVS               3.385   "CCNC(=O)c1cccnc1N2CCN(C)CC2"                                                                           
A1BEM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCNC(=O)c1cccnc1N2CCN(CC2)C"                                                                           
A1BEM SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCNC(=O)c1cccnc1N2CCN(CC2)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 
A1BEM "SYSTEMATIC NAME" ACDLabs              14.52   "N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide"    
A1BEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-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 
A1BEM "Create component" 2024-10-30 RCSB 
A1BEM "Initial release"  2024-11-06 RCSB 
# 
