data_WDH
# 
_chem_comp.id                                    WDH 
_chem_comp.name                                  "N,N~2~-diethyl-N~2~-(2-methylpyrimidin-4-yl)glycinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H18 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        222.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WDH 
_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        7FP3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
WDH N1  N1  N 0 1 N N N 25.143 18.929 34.686 0.313  -1.167 -0.699 N1  WDH 1  
WDH C7  C1  C 0 1 Y N N 25.708 17.762 36.692 2.580  -1.029 0.124  C7  WDH 2  
WDH C8  C2  C 0 1 Y N N 25.450 16.563 37.289 3.645  -0.231 0.495  C8  WDH 3  
WDH N2  N2  N 0 1 Y N N 24.827 15.579 36.740 3.519  1.087  0.425  N2  WDH 4  
WDH C9  C3  C 0 1 Y N N 24.428 15.715 35.621 2.398  1.641  0.009  C9  WDH 5  
WDH C1  C4  C 0 1 N N N 25.156 16.664 30.395 -3.906 0.813  0.665  C1  WDH 6  
WDH C5  C5  C 0 1 N N N 25.658 20.580 36.238 -0.210 -2.995 0.840  C5  WDH 7  
WDH C6  C6  C 0 1 Y N N 25.136 17.831 35.409 1.409  -0.410 -0.317 C6  WDH 8  
WDH N3  N3  N 0 1 Y N N 24.512 16.788 34.895 1.358  0.918  -0.354 N3  WDH 9  
WDH C4  C7  C 0 1 N N N 24.631 19.908 35.407 0.338  -2.623 -0.540 C4  WDH 10 
WDH C3  C8  C 0 1 N N N 24.527 18.951 33.425 -0.872 -0.511 -1.257 C3  WDH 11 
WDH C2  C9  C 0 1 N N N 25.203 18.171 32.324 -1.819 -0.152 -0.141 C2  WDH 12 
WDH O   O1  O 0 1 N N N 26.108 18.287 32.217 -1.533 -0.418 1.007  O   WDH 13 
WDH N   N4  N 0 1 N N N 24.541 17.369 31.419 -2.985 0.465  -0.419 N   WDH 14 
WDH C   C10 C 0 1 N N N 25.425 15.324 30.922 -5.144 1.499  0.082  C   WDH 15 
WDH C10 C11 C 0 1 N N N 23.882 14.510 35.063 2.304  3.144  -0.053 C10 WDH 16 
WDH H1  H1  H 0 1 N N N 26.279 18.558 37.147 2.654  -2.106 0.170  H1  WDH 17 
WDH H2  H2  H 0 1 N N N 25.796 16.428 38.303 4.568  -0.675 0.837  H2  WDH 18 
WDH H3  H3  H 0 1 N N N 26.097 17.155 30.106 -4.206 -0.092 1.192  H3  WDH 19 
WDH H4  H4  H 0 1 N N N 24.490 16.603 29.521 -3.409 1.490  1.360  H4  WDH 20 
WDH H5  H5  H 0 1 N N N 25.189 21.387 36.820 -0.191 -4.078 0.958  H5  WDH 21 
WDH H6  H6  H 0 1 N N N 26.111 19.849 36.923 0.407  -2.534 1.611  H6  WDH 22 
WDH H7  H7  H 0 1 N N N 26.437 21.003 35.587 -1.235 -2.636 0.932  H7  WDH 23 
WDH H8  H8  H 0 1 N N N 24.180 20.649 34.731 -0.279 -3.083 -1.312 H8  WDH 24 
WDH H9  H9  H 0 1 N N N 23.855 19.494 36.067 1.363  -2.981 -0.633 H9  WDH 25 
WDH H10 H10 H 0 1 N N N 24.468 20.001 33.102 -0.571 0.395  -1.784 H10 WDH 26 
WDH H11 H11 H 0 1 N N N 23.511 18.547 33.544 -1.368 -1.188 -1.952 H11 WDH 27 
WDH H12 H12 H 0 1 N N N 23.548 17.290 31.507 -3.214 0.678  -1.338 H12 WDH 28 
WDH H13 H13 H 0 1 N N N 25.916 14.716 30.147 -5.829 1.758  0.889  H13 WDH 29 
WDH H14 H14 H 0 1 N N N 26.084 15.401 31.800 -4.843 2.404  -0.444 H14 WDH 30 
WDH H15 H15 H 0 1 N N N 24.477 14.848 31.215 -5.640 0.822  -0.613 H15 WDH 31 
WDH H16 H16 H 0 1 N N N 23.592 14.688 34.017 2.630  3.489  -1.034 H16 WDH 32 
WDH H17 H17 H 0 1 N N N 24.638 13.712 35.103 1.271  3.450  0.115  H17 WDH 33 
WDH H18 H18 H 0 1 N N N 22.998 14.206 35.642 2.941  3.580  0.716  H18 WDH 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 
WDH C1  C   SING N N 1  
WDH C1  N   SING N N 2  
WDH N   C2  SING N N 3  
WDH O   C2  DOUB N N 4  
WDH C2  C3  SING N N 5  
WDH C3  N1  SING N N 6  
WDH N1  C4  SING N N 7  
WDH N1  C6  SING N N 8  
WDH N3  C6  DOUB Y N 9  
WDH N3  C9  SING Y N 10 
WDH C10 C9  SING N N 11 
WDH C4  C5  SING N N 12 
WDH C6  C7  SING Y N 13 
WDH C9  N2  DOUB Y N 14 
WDH C7  C8  DOUB Y N 15 
WDH N2  C8  SING Y N 16 
WDH C7  H1  SING N N 17 
WDH C8  H2  SING N N 18 
WDH C1  H3  SING N N 19 
WDH C1  H4  SING N N 20 
WDH C5  H5  SING N N 21 
WDH C5  H6  SING N N 22 
WDH C5  H7  SING N N 23 
WDH C4  H8  SING N N 24 
WDH C4  H9  SING N N 25 
WDH C3  H10 SING N N 26 
WDH C3  H11 SING N N 27 
WDH N   H12 SING N N 28 
WDH C   H13 SING N N 29 
WDH C   H14 SING N N 30 
WDH C   H15 SING N N 31 
WDH C10 H16 SING N N 32 
WDH C10 H17 SING N N 33 
WDH C10 H18 SING N N 34 
# 
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 
WDH SMILES           ACDLabs              12.01 "Cc1nc(ccn1)N(CC(=O)NCC)CC"                                                                   
WDH InChI            InChI                1.06  "InChI=1S/C11H18N4O/c1-4-12-11(16)8-15(5-2)10-6-7-13-9(3)14-10/h6-7H,4-5,8H2,1-3H3,(H,12,16)" 
WDH InChIKey         InChI                1.06  WLGVAJHCCALAOC-UHFFFAOYSA-N                                                                   
WDH SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)CN(CC)c1ccnc(C)n1"                                                                   
WDH SMILES           CACTVS               3.385 "CCNC(=O)CN(CC)c1ccnc(C)n1"                                                                   
WDH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)CN(CC)c1ccnc(n1)C"                                                                   
WDH SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)CN(CC)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 
WDH "SYSTEMATIC NAME" ACDLabs              12.01 "N,N~2~-diethyl-N~2~-(2-methylpyrimidin-4-yl)glycinamide"      
WDH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-ethyl-2-[ethyl-(2-methylpyrimidin-4-yl)amino]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WDH "Create component" 2022-09-02 RCSB 
WDH "Initial release"  2022-11-02 RCSB 
# 
