data_UQA
#

_chem_comp.id                                   UQA
_chem_comp.name                                 "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H12 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Phenobarbital
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-27
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       232.235
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UQA
_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       6X3W
_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
UQA  C01  C1   C  0  1  N  N  N  109.467  96.662  104.386   1.506  -2.654  -0.045  C01  UQA   1  
UQA  C02  C2   C  0  1  N  N  N  109.125  95.207  104.187   0.087  -2.085  -0.098  C02  UQA   2  
UQA  C03  C3   C  0  1  N  N  N  109.686  94.218  105.205   0.147  -0.558  -0.030  C03  UQA   3  
UQA  C04  C4   C  0  1  N  N  N  108.939  94.444  106.480   0.808  -0.054  -1.299  C04  UQA   4  
UQA  C07  C5   C  0  1  N  N  N  110.977  95.137  107.715   2.445   0.982   0.031  C07  UQA   5  
UQA  C10  C6   C  0  1  N  N  N  111.144  94.522  105.328   0.817  -0.169   1.275  C10  UQA   6  
UQA  C12  C7   C  0  1  Y  N  N  109.458  92.751  104.736  -1.267  -0.037  -0.004  C12  UQA   7  
UQA  C13  C8   C  0  1  Y  N  N  108.533  92.452  103.722  -2.330  -0.920  -0.035  C13  UQA   8  
UQA  C14  C9   C  0  1  Y  N  N  108.306  91.146  103.284  -3.627  -0.442  -0.012  C14  UQA   9  
UQA  C15  C10  C  0  1  Y  N  N  108.991  90.085  103.857  -3.861   0.919   0.044  C15  UQA  10  
UQA  C16  C11  C  0  1  Y  N  N  109.906  90.351  104.869  -2.798   1.803   0.076  C16  UQA  11  
UQA  C17  C12  C  0  1  Y  N  N  110.129  91.662  105.302  -1.501   1.324   0.058  C17  UQA  12  
UQA  N06  N1   N  0  1  N  N  N  109.604  94.870  107.644   1.926   0.690  -1.167  N06  UQA  13  
UQA  N09  N2   N  0  1  N  N  N  111.701  94.953  106.541   1.934   0.585   1.202  N09  UQA  14  
UQA  O05  O1   O  0  1  N  N  N  107.744  94.248  106.561   0.349  -0.311  -2.391  O05  UQA  15  
UQA  O08  O2   O  0  1  N  N  N  111.516  95.512  108.753   3.455   1.658   0.057  O08  UQA  16  
UQA  O11  O3   O  0  1  N  N  N  111.895  94.424  104.390   0.365  -0.522   2.343  O11  UQA  17  
UQA  H1   H1   H  0  1  N  N  N  109.003  97.261  103.589   1.463  -3.742  -0.093  H1   UQA  18  
UQA  H2   H2   H  0  1  N  N  N  109.089  96.997  105.363   2.081  -2.275  -0.890  H2   UQA  19  
UQA  H3   H3   H  0  1  N  N  N  110.559  96.790  104.352   1.985  -2.350   0.886  H3   UQA  20  
UQA  H4   H4   H  0  1  N  N  N  108.029  95.118  104.207  -0.392  -2.388  -1.028  H4   UQA  21  
UQA  H5   H5   H  0  1  N  N  N  109.499  94.911  103.196  -0.488  -2.464   0.747  H5   UQA  22  
UQA  H6   H6   H  0  1  N  N  N  107.979  93.259  103.266  -2.147  -1.984  -0.079  H6   UQA  23  
UQA  H7   H7   H  0  1  N  N  N  107.593  90.961  102.494  -4.457  -1.132  -0.037  H7   UQA  24  
UQA  H8   H8   H  0  1  N  N  N  108.817  89.073  103.524  -4.874   1.293   0.061  H8   UQA  25  
UQA  H9   H9   H  0  1  N  N  N  110.450  89.537  105.325  -2.981   2.866   0.119  H9   UQA  26  
UQA  H10  H10  H  0  1  N  N  N  110.840  91.839  106.096  -0.671   2.014   0.087  H10  UQA  27  
UQA  H11  H11  H  0  1  N  N  N  109.061  94.990  108.475   2.366   1.023  -1.965  H11  UQA  28  
UQA  H12  H12  H  0  1  N  N  N  112.683  95.140  106.564   2.381   0.845   2.023  H12  UQA  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
UQA  C14  C13  DOUB  Y  N   1  
UQA  C14  C15  SING  Y  N   2  
UQA  C13  C12  SING  Y  N   3  
UQA  C15  C16  DOUB  Y  N   4  
UQA  C02  C01  SING  N  N   5  
UQA  C02  C03  SING  N  N   6  
UQA  O11  C10  DOUB  N  N   7  
UQA  C12  C03  SING  N  N   8  
UQA  C12  C17  DOUB  Y  N   9  
UQA  C16  C17  SING  Y  N  10  
UQA  C03  C10  SING  N  N  11  
UQA  C03  C04  SING  N  N  12  
UQA  C10  N09  SING  N  N  13  
UQA  C04  O05  DOUB  N  N  14  
UQA  C04  N06  SING  N  N  15  
UQA  N09  C07  SING  N  N  16  
UQA  N06  C07  SING  N  N  17  
UQA  C07  O08  DOUB  N  N  18  
UQA  C01  H1   SING  N  N  19  
UQA  C01  H2   SING  N  N  20  
UQA  C01  H3   SING  N  N  21  
UQA  C02  H4   SING  N  N  22  
UQA  C02  H5   SING  N  N  23  
UQA  C13  H6   SING  N  N  24  
UQA  C14  H7   SING  N  N  25  
UQA  C15  H8   SING  N  N  26  
UQA  C16  H9   SING  N  N  27  
UQA  C17  H10  SING  N  N  28  
UQA  N06  H11  SING  N  N  29  
UQA  N09  H12  SING  N  N  30  
#   #
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
UQA  SMILES            ACDLabs               12.01  "CCC1(C(NC(=O)NC1=O)=O)c2ccccc2"  
UQA  InChI             InChI                 1.03   "InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)"  
UQA  InChIKey          InChI                 1.03   DDBREPKUVSBGFI-UHFFFAOYSA-N  
UQA  SMILES_CANONICAL  CACTVS                3.385  "CCC1(C(=O)NC(=O)NC1=O)c2ccccc2"  
UQA  SMILES            CACTVS                3.385  "CCC1(C(=O)NC(=O)NC1=O)c2ccccc2"  
UQA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC1(C(=O)NC(=O)NC1=O)c2ccccc2"  
UQA  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC1(C(=O)NC(=O)NC1=O)c2ccccc2"  
#   #
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
UQA  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione"  
UQA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UQA  "Create component"  2020-05-27  RCSB  
UQA  "Modify synonyms"   2020-06-23  RCSB  
UQA  "Initial release"   2020-09-09  RCSB  
UQA  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     UQA
_pdbx_chem_comp_synonyms.name        Phenobarbital
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
