data_Q4U
# 
_chem_comp.id                                    Q4U 
_chem_comp.name                                  N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-01 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        182.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q4U 
_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        5SNM 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Q4U N1  N1  N 0 1 Y N N N N N -36.713 -32.428 40.808 2.313  -0.964 -0.397 N1  Q4U 1  
Q4U C4  C1  C 0 1 N N N N N N -35.223 -33.172 43.941 -0.687 0.751  0.327  C4  Q4U 2  
Q4U C5  C2  C 0 1 Y N N N N N -35.659 -32.489 42.730 0.701  0.314  0.087  C5  Q4U 3  
Q4U C6  C3  C 0 1 Y N N N N N -35.321 -31.288 42.149 1.833  1.076  0.190  C6  Q4U 4  
Q4U C7  C4  C 0 1 Y N N N N N -36.029 -31.307 40.890 2.874  0.181  -0.141 C7  Q4U 5  
Q4U C8  C5  C 0 1 N N N N N N -36.009 -30.278 39.856 4.348  0.493  -0.187 C8  Q4U 6  
Q4U N   N2  N 0 1 N N N N N N -34.960 -32.483 45.138 -1.711 -0.086 0.069  N   Q4U 7  
Q4U C   C6  C 0 1 N N N N N N -33.967 -30.201 45.381 -3.617 0.855  -1.141 C   Q4U 8  
Q4U O   O1  O 0 1 N N N N N N -35.062 -34.393 43.848 -0.908 1.866  0.757  O   Q4U 9  
Q4U C1  C7  C 0 1 N N N N N N -35.267 -31.028 45.315 -3.093 0.379  0.215  C1  Q4U 10 
Q4U C2  C8  C 0 1 N N N N N N -34.427 -33.215 46.316 -1.443 -1.462 -0.358 C2  Q4U 11 
Q4U C3  C9  C 0 1 N N N N N N -35.617 -33.740 47.151 -1.191 -2.337 0.872  C3  Q4U 12 
Q4U O1  O2  O 0 1 Y N N N N N -36.500 -33.171 41.925 1.111  -0.916 -0.278 O1  Q4U 13 
Q4U H10 H1  H 0 1 N N N N N N -34.678 -30.514 42.542 1.911  2.119  0.462  H10 Q4U 14 
Q4U H12 H2  H 0 1 N N N N N N -36.647 -30.589 39.016 4.791  0.303  0.791  H12 Q4U 15 
Q4U H13 H3  H 0 1 N N N N N N -36.387 -29.333 40.272 4.830  -0.140 -0.933 H13 Q4U 16 
Q4U H11 H4  H 0 1 N N N N N N -34.978 -30.136 39.500 4.490  1.540  -0.453 H11 Q4U 17 
Q4U H1  H5  H 0 1 N N N N N N -34.215 -29.137 45.511 -4.645 1.202  -1.032 H1  Q4U 18 
Q4U H   H6  H 0 1 N N N N N N -33.358 -30.542 46.231 -2.994 1.673  -1.504 H   Q4U 19 
Q4U H2  H7  H 0 1 N N N N N N -33.400 -30.334 44.448 -3.585 0.031  -1.853 H2  Q4U 20 
Q4U H3  H8  H 0 1 N N N N N N -35.831 -30.889 46.249 -3.715 -0.439 0.578  H3  Q4U 21 
Q4U H4  H9  H 0 1 N N N N N N -35.873 -30.681 44.465 -3.125 1.204  0.927  H4  Q4U 22 
Q4U H5  H10 H 0 1 N N N N N N -33.810 -34.061 45.979 -2.303 -1.846 -0.907 H5  Q4U 23 
Q4U H6  H11 H 0 1 N N N N N N -33.816 -32.536 46.929 -0.564 -1.478 -1.001 H6  Q4U 24 
Q4U H7  H12 H 0 1 N N N N N N -35.238 -34.285 48.028 -2.071 -2.321 1.515  H7  Q4U 25 
Q4U H9  H13 H 0 1 N N N N N N -36.233 -32.892 47.485 -0.992 -3.361 0.554  H9  Q4U 26 
Q4U H8  H14 H 0 1 N N N N N N -36.227 -34.417 46.535 -0.332 -1.953 1.421  H8  Q4U 27 
# 
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 
Q4U C  C1  SING N N 1  
Q4U C1 N   SING N N 2  
Q4U C2 N   SING N N 3  
Q4U C3 C2  SING N N 4  
Q4U N  C4  SING N N 5  
Q4U C4 O   DOUB N N 6  
Q4U C5 C4  SING N N 7  
Q4U C5 C6  DOUB Y N 8  
Q4U C6 C7  SING Y N 9  
Q4U C8 C7  SING N N 10 
Q4U C7 N1  DOUB Y N 11 
Q4U N1 O1  SING Y N 12 
Q4U O1 C5  SING Y N 13 
Q4U C6 H10 SING N N 14 
Q4U C8 H12 SING N N 15 
Q4U C8 H13 SING N N 16 
Q4U C8 H11 SING N N 17 
Q4U C  H1  SING N N 18 
Q4U C  H   SING N N 19 
Q4U C  H2  SING N N 20 
Q4U C1 H3  SING N N 21 
Q4U C1 H4  SING N N 22 
Q4U C2 H5  SING N N 23 
Q4U C2 H6  SING N N 24 
Q4U C3 H7  SING N N 25 
Q4U C3 H9  SING N N 26 
Q4U C3 H8  SING N N 27 
# 
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 
Q4U SMILES           ACDLabs              12.01 "O=C(N(CC)CC)c1cc(C)no1"                                              
Q4U InChI            InChI                1.03  "InChI=1S/C9H14N2O2/c1-4-11(5-2)9(12)8-6-7(3)10-13-8/h6H,4-5H2,1-3H3" 
Q4U InChIKey         InChI                1.03  VJHBSTACGXETFD-UHFFFAOYSA-N                                           
Q4U SMILES_CANONICAL CACTVS               3.385 "CCN(CC)C(=O)c1onc(C)c1"                                              
Q4U SMILES           CACTVS               3.385 "CCN(CC)C(=O)c1onc(C)c1"                                              
Q4U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)C(=O)c1cc(no1)C"                                              
Q4U SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(CC)C(=O)c1cc(no1)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 
Q4U "SYSTEMATIC NAME" ACDLabs              12.01 N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide         
Q4U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N},~{N}-diethyl-3-methyl-1,2-oxazole-5-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 
Q4U "Create component" 2022-06-01 RCSB 
Q4U "Initial release"  2023-12-20 RCSB 
# 
