data_FYU
#

_chem_comp.id                                   FYU
_chem_comp.name                                 "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H4 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        5-formyluracil
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-06-22
_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                       140.097
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FYU
_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       5C3S
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
FYU  N1   N1  N  0  1  N  N  N  65.271  14.210  31.030   1.463   1.234   0.004  N1   FYU   1  
FYU  N3   N2  N  0  1  N  N  N  62.950  14.308  30.375   0.983  -1.068  -0.001  N3   FYU   2  
FYU  C4   C1  C  0  1  N  N  N  63.220  15.479  29.654  -0.346  -0.830   0.002  C4   FYU   3  
FYU  C5   C2  C  0  1  N  N  N  64.520  15.979  29.642  -0.808   0.570  -0.006  C5   FYU   4  
FYU  C6   C3  C  0  1  N  N  N  65.525  15.312  30.343   0.150   1.572   0.001  C6   FYU   5  
FYU  O4   O1  O  0  1  N  N  N  62.309  16.040  29.043  -1.143  -1.748   0.000  O4   FYU   6  
FYU  C2   C4  C  0  1  N  N  N  63.983  13.672  31.071   1.858  -0.049   0.001  C2   FYU   7  
FYU  O2   O2  O  0  1  N  N  N  63.766  12.648  31.707   3.048  -0.297  -0.001  O2   FYU   8  
FYU  CM5  C5  C  0  1  N  N  N  64.833  17.140  28.933  -2.234   0.892  -0.004  CM5  FYU   9  
FYU  O3   O3  O  0  1  N  N  N  65.520  18.028  29.441  -3.058   0.000   0.004  O3   FYU  10  
FYU  H1   H1  H  0  1  N  N  N  62.025  13.930  30.392   1.308  -1.982  -0.003  H1   FYU  11  
FYU  H3   H3  H  0  1  N  N  N  66.531  15.703  30.325  -0.147   2.610   0.004  H3   FYU  12  
FYU  H4   H4  H  0  1  N  N  N  64.468  17.262  27.924  -2.555   1.923  -0.010  H4   FYU  13  
FYU  H5   H5  H  0  1  N  N  N  66.011  13.756  31.526   2.133   1.936   0.004  H5   FYU  14  
#   #
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
FYU  CM5  O3  DOUB  N  N   1  
FYU  CM5  C5  SING  N  N   2  
FYU  O4   C4  DOUB  N  N   3  
FYU  C5   C4  SING  N  N   4  
FYU  C5   C6  DOUB  N  N   5  
FYU  C4   N3  SING  N  N   6  
FYU  C6   N1  SING  N  N   7  
FYU  N3   C2  SING  N  N   8  
FYU  N1   C2  SING  N  N   9  
FYU  C2   O2  DOUB  N  N  10  
FYU  N3   H1  SING  N  N  11  
FYU  C6   H3  SING  N  N  12  
FYU  CM5  H4  SING  N  N  13  
FYU  N1   H5  SING  N  N  14  
#   #
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
FYU  SMILES            ACDLabs               12.01  "N1C(NC(C(=C1)C=O)=O)=O"  
FYU  InChI             InChI                 1.03   "InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)"  
FYU  InChIKey          InChI                 1.03   OHAMXGZMZZWRCA-UHFFFAOYSA-N  
FYU  SMILES_CANONICAL  CACTVS                3.385  "O=CC1=CNC(=O)NC1=O"  
FYU  SMILES            CACTVS                3.385  "O=CC1=CNC(=O)NC1=O"  
FYU  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "C1=C(C(=O)NC(=O)N1)C=O"  
FYU  SMILES            "OpenEye OEToolkits"  1.9.2  "C1=C(C(=O)NC(=O)N1)C=O"  
#   #
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
FYU  "SYSTEMATIC NAME"  ACDLabs               12.01  "2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde"  
FYU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "2,4-bis(oxidanylidene)-1H-pyrimidine-5-carbaldehyde"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FYU  "Create component"  2015-06-22  PDBJ  
FYU  "Initial release"   2015-10-21  RCSB  
FYU  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FYU
_pdbx_chem_comp_synonyms.name        5-formyluracil
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
