data_A1BM3
# 
_chem_comp.id                                    A1BM3 
_chem_comp.name                                  N,N-diethyl-2-methylpyrimidine-4-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-27 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        193.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BM3 
_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        7HU1 
_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 
A1BM3 N1  N1  N 0 1 N N N N N N -28.816 -36.098 17.777 -1.735 -0.133 -0.438 N1  A1BM3 1  
A1BM3 N3  N2  N 0 1 Y N N N N N -30.880 -34.919 15.537 1.062  -0.494 -0.122 N3  A1BM3 2  
A1BM3 C4  C1  C 0 1 N N N N N N -28.901 -38.569 17.669 -0.975 -2.118 0.771  C4  A1BM3 3  
A1BM3 C5  C2  C 0 1 N N N N N N -28.793 -35.219 16.760 -0.938 0.914  -0.143 C5  A1BM3 4  
A1BM3 C6  C3  C 0 1 Y N N N N N -29.667 -35.485 15.557 0.531  0.724  -0.048 C6  A1BM3 5  
A1BM3 C7  C4  C 0 1 Y N N N N N -29.263 -36.367 14.566 1.378  1.820  0.120  C7  A1BM3 6  
A1BM3 C8  C5  C 0 1 Y N N N N N -30.149 -36.552 13.524 2.744  1.589  0.203  C8  A1BM3 7  
A1BM3 C10 C6  C 0 1 N N N N N N -32.985 -34.456 14.436 2.924  -2.062 -0.126 C10 A1BM3 8  
A1BM3 C1  C7  C 0 1 N N N N N N -28.622 -34.899 19.901 -3.874 -0.119 0.748  C1  A1BM3 9  
A1BM3 C2  C8  C 0 1 N N N N N N -27.984 -35.879 18.961 -3.177 0.067  -0.601 C2  A1BM3 10 
A1BM3 C3  C9  C 0 1 N N N N N N -29.679 -37.285 17.790 -1.158 -1.469 -0.602 C3  A1BM3 11 
A1BM3 C9  C10 C 0 1 Y N N N N N -31.662 -35.146 14.477 2.364  -0.666 -0.038 C9  A1BM3 12 
A1BM3 N2  N3  N 0 1 Y N N N N N -31.350 -35.964 13.465 3.192  0.348  0.121  N2  A1BM3 13 
A1BM3 O1  O1  O 0 1 N N N N N N -28.107 -34.199 16.766 -1.423 2.011  0.045  O1  A1BM3 14 
A1BM3 H10 H1  H 0 1 N N N N N N -29.595 -39.422 17.684 -0.306 -1.505 1.376  H10 A1BM3 15 
A1BM3 H9  H2  H 0 1 N N N N N N -28.340 -38.570 16.723 -1.942 -2.198 1.267  H9  A1BM3 16 
A1BM3 H8  H3  H 0 1 N N N N N N -28.199 -38.653 18.512 -0.545 -3.112 0.649  H8  A1BM3 17 
A1BM3 H11 H4  H 0 1 N N N N N N -28.313 -36.878 14.607 0.980  2.822  0.183  H11 A1BM3 18 
A1BM3 H12 H5  H 0 1 N N N N N N -29.858 -37.205 12.714 3.431  2.411  0.333  H12 A1BM3 19 
A1BM3 H14 H6  H 0 1 N N N N N N -33.524 -34.750 13.523 3.138  -2.303 -1.167 H14 A1BM3 20 
A1BM3 H13 H7  H 0 1 N N N N N N -33.575 -34.743 15.319 3.843  -2.122 0.457  H13 A1BM3 21 
A1BM3 H15 H8  H 0 1 N N N N N N -32.831 -33.367 14.436 2.197  -2.771 0.269  H15 A1BM3 22 
A1BM3 H2  H9  H 0 1 N N N N N N -27.974 -34.756 20.778 -4.946 0.030  0.627  H2  A1BM3 23 
A1BM3 H3  H10 H 0 1 N N N N N N -28.761 -33.936 19.388 -3.686 -1.128 1.117  H3  A1BM3 24 
A1BM3 H1  H11 H 0 1 N N N N N N -29.599 -35.286 20.226 -3.484 0.607  1.462  H1  A1BM3 25 
A1BM3 H5  H12 H 0 1 N N N N N N -27.006 -35.487 18.644 -3.365 1.076  -0.970 H5  A1BM3 26 
A1BM3 H4  H13 H 0 1 N N N N N N -27.844 -36.837 19.483 -3.567 -0.659 -1.314 H4  A1BM3 27 
A1BM3 H6  H14 H 0 1 N N N N N N -30.241 -37.301 18.735 -1.827 -2.082 -1.207 H6  A1BM3 28 
A1BM3 H7  H15 H 0 1 N N N N N N -30.382 -37.218 16.947 -0.191 -1.389 -1.098 H7  A1BM3 29 
# 
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 
A1BM3 C1  C2  SING N N 1  
A1BM3 C2  N1  SING N N 2  
A1BM3 N1  C3  SING N N 3  
A1BM3 C3  C4  SING N N 4  
A1BM3 N1  C5  SING N N 5  
A1BM3 C5  O1  DOUB N N 6  
A1BM3 C5  C6  SING N N 7  
A1BM3 C6  C7  DOUB Y N 8  
A1BM3 C7  C8  SING Y N 9  
A1BM3 C8  N2  DOUB Y N 10 
A1BM3 N2  C9  SING Y N 11 
A1BM3 C9  C10 SING N N 12 
A1BM3 C9  N3  DOUB Y N 13 
A1BM3 C6  N3  SING Y N 14 
A1BM3 C4  H10 SING N N 15 
A1BM3 C4  H9  SING N N 16 
A1BM3 C4  H8  SING N N 17 
A1BM3 C7  H11 SING N N 18 
A1BM3 C8  H12 SING N N 19 
A1BM3 C10 H14 SING N N 20 
A1BM3 C10 H13 SING N N 21 
A1BM3 C10 H15 SING N N 22 
A1BM3 C1  H2  SING N N 23 
A1BM3 C1  H3  SING N N 24 
A1BM3 C1  H1  SING N N 25 
A1BM3 C2  H5  SING N N 26 
A1BM3 C2  H4  SING N N 27 
A1BM3 C3  H6  SING N N 28 
A1BM3 C3  H7  SING N N 29 
# 
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 
A1BM3 SMILES           ACDLabs              14.52   "O=C(c1ccnc(C)n1)N(CC)CC"                                                  
A1BM3 InChI            InChI                1.06    "InChI=1S/C10H15N3O/c1-4-13(5-2)10(14)9-6-7-11-8(3)12-9/h6-7H,4-5H2,1-3H3" 
A1BM3 InChIKey         InChI                1.06    MBLSTDCRYDGJKF-UHFFFAOYSA-N                                                
A1BM3 SMILES_CANONICAL CACTVS               3.385   "CCN(CC)C(=O)c1ccnc(C)n1"                                                  
A1BM3 SMILES           CACTVS               3.385   "CCN(CC)C(=O)c1ccnc(C)n1"                                                  
A1BM3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCN(CC)C(=O)c1ccnc(n1)C"                                                  
A1BM3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCN(CC)C(=O)c1ccnc(n1)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 
A1BM3 "SYSTEMATIC NAME" ACDLabs              14.52   N,N-diethyl-2-methylpyrimidine-4-carboxamide          
A1BM3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N},~{N}-diethyl-2-methyl-pyrimidine-4-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 
A1BM3 "Create component" 2024-12-27 RCSB 
A1BM3 "Initial release"  2025-08-13 RCSB 
# 
