data_OYG
# 
_chem_comp.id                                    OYG 
_chem_comp.name                                  "6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-07-18 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        194.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OYG 
_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        6PUH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
OYG N   N1  N 0 1 N N N N N N -45.136 36.227 190.018 -2.569 0.938  -0.037 N   OYG 1  
OYG C   C1  C 0 1 N N N N N N -48.147 30.909 191.778 4.466  -1.108 -0.109 C   OYG 2  
OYG C1  C2  C 0 1 N N N N N N -48.909 32.030 192.437 3.430  -0.016 -0.030 C1  OYG 3  
OYG C2  C3  C 0 1 N N N N N N -48.468 33.410 192.200 2.067  -0.346 0.030  C2  OYG 4  
OYG C3  C4  C 0 1 N N N N N N -47.403 33.646 191.413 1.132  0.638  0.102  C3  OYG 5  
OYG C4  C5  C 0 1 N N N N N N -46.846 34.961 191.088 -0.290 0.300  0.052  C4  OYG 6  
OYG C5  C6  C 0 1 N N N N N N -45.654 34.996 190.392 -1.258 1.291  0.007  C5  OYG 7  
OYG C6  C7  C 0 1 N N N N N N -44.797 33.836 190.001 -0.860 2.745  0.008  C6  OYG 8  
OYG C7  C8  C 0 1 N N N N N N -45.735 37.420 190.318 -2.949 -0.349 -0.039 C7  OYG 9  
OYG C8  C9  C 0 1 N N N N N N -47.531 36.179 191.451 -0.738 -1.104 0.049  C8  OYG 10 
OYG N1  N2  N 0 1 N N N N N N -46.907 37.335 191.024 -2.063 -1.358 0.003  N1  OYG 11 
OYG O1  O1  O 0 1 N N N N N N -45.263 38.496 189.967 -4.135 -0.610 -0.080 O1  OYG 12 
OYG O2  O2  O 0 1 N N N N N N -48.570 36.258 192.105 0.069  -2.014 0.087  O2  OYG 13 
OYG H1  H1  H 0 1 N N N N N N -44.280 36.244 189.502 -3.246 1.632  -0.065 H1  OYG 14 
OYG H2  H2  H 0 1 N N N N N N -48.606 29.946 192.045 5.460  -0.662 -0.147 H2  OYG 15 
OYG H3  H3  H 0 1 N N N N N N -48.176 31.038 190.686 4.388  -1.747 0.771  H3  OYG 16 
OYG H4  H4  H 0 1 N N N N N N -47.102 30.925 192.121 4.299  -1.703 -1.006 H4  OYG 17 
OYG H7  H7  H 0 1 N Y N N N N -48.997 34.233 192.656 1.761  -1.382 0.020  H7  OYG 18 
OYG H8  H8  H 0 1 N Y N N N N -46.913 32.786 190.981 1.439  1.669  0.195  H8  OYG 19 
OYG H9  H9  H 0 1 N N N N N N -45.273 32.901 190.331 -1.755 3.367  -0.031 H9  OYG 20 
OYG H10 H10 H 0 1 N N N N N N -44.677 33.821 188.908 -0.302 2.969  0.917  H10 OYG 21 
OYG H11 H11 H 0 1 N N N N N N -43.810 33.933 190.477 -0.236 2.951  -0.862 H11 OYG 22 
OYG H12 H12 H 0 1 N N N N N N -47.356 38.198 191.253 -2.377 -2.276 0.000  H12 OYG 23 
OYG O3  O3  O 0 1 N N N N N N -49.993 31.527 193.208 3.774  1.149  -0.018 O3  OYG 24 
# 
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 
OYG O1 C7  DOUB N N 1  
OYG C6 C5  SING N N 2  
OYG N  C7  SING N N 3  
OYG N  C5  SING N N 4  
OYG C7 N1  SING N N 5  
OYG C5 C4  DOUB N N 6  
OYG N1 C8  SING N N 7  
OYG C4 C3  SING N N 8  
OYG C4 C8  SING N N 9  
OYG C3 C2  DOUB N E 10 
OYG C8 O2  DOUB N N 11 
OYG C  C1  SING N N 12 
OYG C2 C1  SING N N 13 
OYG N  H1  SING N N 14 
OYG C  H2  SING N N 15 
OYG C  H3  SING N N 16 
OYG C  H4  SING N N 17 
OYG C2 H7  SING N N 18 
OYG C3 H8  SING N N 19 
OYG C6 H9  SING N N 20 
OYG C6 H10 SING N N 21 
OYG C6 H11 SING N N 22 
OYG N1 H12 SING N N 23 
OYG C1 O3  DOUB N N 24 
# 
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 
OYG SMILES           ACDLabs              12.01 "N1C(NC(C([C@H]=[C@H]C(C)=O)=C1C)=O)=O"                                                     
OYG InChI            InChI                1.03  "InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+" 
OYG InChIKey         InChI                1.03  BUVNCCASAGRUIE-ONEGZZNKSA-N                                                                 
OYG SMILES_CANONICAL CACTVS               3.385 "CC(=O)/C=C/C1=C(C)NC(=O)NC1=O"                                                             
OYG SMILES           CACTVS               3.385 "CC(=O)C=CC1=C(C)NC(=O)NC1=O"                                                               
OYG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)C"                                                           
OYG SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)NC(=O)N1)C=CC(=O)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 
OYG "SYSTEMATIC NAME" ACDLabs              12.01 "6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione"          
OYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-methyl-5-[(~{E})-3-oxidanylidenebut-1-enyl]-1~{H}-pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OYG "Create component" 2019-07-18 RCSB 
OYG "Initial release"  2020-02-19 RCSB 
OYG "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            OYG 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
