data_UKN
# 
_chem_comp.id                                    UKN 
_chem_comp.name                                  "(4-chlorophenyl)methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Cl F N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        298.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKN 
_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        7FXY 
_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 
UKN C15  C1  C  0 1 Y N N 6.766 6.943  21.296 -3.031 0.684  1.196  C15  UKN 1  
UKN C16  C2  C  0 1 Y N N 5.602 9.024  21.554 -3.030 0.678  -1.199 C16  UKN 2  
UKN C17  C3  C  0 1 Y N N 5.812 6.322  22.117 -4.260 0.051  1.198  C17  UKN 3  
UKN C18  C4  C  0 1 Y N N 4.686 8.419  22.373 -4.254 0.034  -1.198 C18  UKN 4  
UKN C19  C5  C  0 1 Y N N 4.775 7.071  22.678 -4.872 -0.274 0.001  C19  UKN 5  
UKN C1   C6  C  0 1 N N N 7.251 7.511  16.803 2.377  0.190  0.002  C1   UKN 6  
UKN C2   C7  C  0 1 N N N 7.082 6.208  16.472 3.661  0.642  0.001  C2   UKN 7  
UKN C3   C8  C  0 1 N N N 7.689 7.792  18.206 1.249  1.146  -0.001 C3   UKN 8  
UKN N4   N1  N  0 1 N N N 6.991 8.528  15.825 2.138  -1.171 -0.000 N4   UKN 9  
UKN C5   C9  C  0 1 N N N 6.632 5.752  15.169 4.749  -0.349 0.004  C5   UKN 10 
UKN F6   F1  F  0 1 N N N 7.308 5.330  17.406 3.929  1.966  -0.003 F6   UKN 11 
UKN O7   O1  O  0 1 N N N 7.072 8.796  18.885 -0.020 0.692  -0.000 O7   UKN 12 
UKN O8   O2  O  0 1 N N N 8.346 6.956  18.810 1.465  2.341  -0.005 O8   UKN 13 
UKN C9   C10 C  0 1 N N N 6.606 8.131  14.501 3.150  -2.055 -0.003 C9   UKN 14 
UKN N10  N2  N  0 1 N N N 6.414 6.742  14.203 4.435  -1.661 0.008  N10  UKN 15 
UKN O11  O3  O  0 1 N N N 6.464 4.577  14.928 5.912  0.010  0.003  O11  UKN 16 
UKN C12  C11 C  0 1 N N N 7.574 9.012  20.138 -1.077 1.687  -0.004 C12  UKN 17 
UKN O13  O4  O  0 1 N N N 6.362 8.955  13.618 2.897  -3.244 -0.004 O13  UKN 18 
UKN C14  C12 C  0 1 Y N N 6.640 8.290  21.017 -2.416 0.997  -0.002 C14  UKN 19 
UKN CL20 CL1 CL 0 0 N N N 3.515 6.431  23.689 -6.415 -1.069 0.003  CL20 UKN 20 
UKN H25  H1  H  0 1 N N N 7.588 6.375  20.887 -2.553 0.938  2.131  H25  UKN 21 
UKN H26  H2  H  0 1 N N N 5.512 10.076 21.328 -2.548 0.918  -2.134 H26  UKN 22 
UKN H27  H3  H  0 1 N N N 5.880 5.263  22.315 -4.742 -0.190 2.134  H27  UKN 23 
UKN H28  H4  H  0 1 N N N 3.879 9.004  22.789 -4.727 -0.228 -2.132 H28  UKN 24 
UKN H21  H6  H  0 1 N N N 7.077 9.496  16.062 1.224  -1.495 0.001  H21  UKN 25 
UKN H22  H7  H  0 1 N N N 6.118 6.474  13.286 5.142  -2.325 0.010  H22  UKN 26 
UKN H24  H8  H  0 1 N N N 8.592 8.605  20.228 -0.989 2.313  0.885  H24  UKN 27 
UKN H23  H9  H  0 1 N N N 7.586 10.086 20.376 -0.989 2.308  -0.895 H23  UKN 28 
# 
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 
UKN C1   C2  DOUB N N 1  
UKN C1   C3  SING N N 2  
UKN C1   N4  SING N N 3  
UKN C2   C5  SING N N 4  
UKN C2   F6  SING N N 5  
UKN C3   O7  SING N N 6  
UKN C3   O8  DOUB N N 7  
UKN N4   C9  SING N N 8  
UKN C5   N10 SING N N 9  
UKN C9   N10 SING N N 10 
UKN C5   O11 DOUB N N 11 
UKN O7   C12 SING N N 12 
UKN C9   O13 DOUB N N 13 
UKN C12  C14 SING N N 14 
UKN C14  C15 DOUB Y N 15 
UKN C14  C16 SING Y N 16 
UKN C15  C17 SING Y N 17 
UKN C16  C18 DOUB Y N 18 
UKN C17  C19 DOUB Y N 19 
UKN C18  C19 SING Y N 20 
UKN C15  H25 SING N N 21 
UKN C16  H26 SING N N 22 
UKN C17  H27 SING N N 23 
UKN C18  H28 SING N N 24 
UKN N4   H21 SING N N 25 
UKN N10  H22 SING N N 26 
UKN C12  H24 SING N N 27 
UKN C12  H23 SING N N 28 
UKN CL20 C19 SING N N 29 
# 
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 
UKN SMILES           ACDLabs              12.01 "O=C1NC(C(=O)OCc2ccc(Cl)cc2)=C(F)C(=O)N1"                                                                  
UKN InChI            InChI                1.06  "InChI=1S/C12H8ClFN2O4/c13-7-3-1-6(2-4-7)5-20-11(18)9-8(14)10(17)16-12(19)15-9/h1-4H,5H2,(H2,15,16,17,19)" 
UKN InChIKey         InChI                1.06  QEEOXIYGELWSIT-UHFFFAOYSA-N                                                                                
UKN SMILES_CANONICAL CACTVS               3.385 "FC1=C(NC(=O)NC1=O)C(=O)OCc2ccc(Cl)cc2"                                                                    
UKN SMILES           CACTVS               3.385 "FC1=C(NC(=O)NC1=O)C(=O)OCc2ccc(Cl)cc2"                                                                    
UKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1COC(=O)C2=C(C(=O)NC(=O)N2)F)Cl"                                                                  
UKN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1COC(=O)C2=C(C(=O)NC(=O)N2)F)Cl"                                                                  
# 
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 
UKN "SYSTEMATIC NAME" ACDLabs              12.01 "(4-chlorophenyl)methyl 5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate"     
UKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4-chlorophenyl)methyl 5-fluoranyl-2,4-bis(oxidanylidene)-1~{H}-pyrimidine-6-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UKN "Create component" 2023-05-09 RCSB 
UKN "Initial release"  2023-06-14 RCSB 
# 
