data_4WF
# 
_chem_comp.id                                    4WF 
_chem_comp.name                                  "5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-27 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        233.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4WF 
_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        4AS6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
4WF C    C    C 0 1 N N N 23.583 -39.957 7.531  1.125  -0.893 -0.501 C    4WF 1  
4WF N    N    N 0 1 N N N 25.597 -38.702 7.586  3.050  -1.970 0.475  N    4WF 2  
4WF O    O    O 0 1 N N N 24.235 -41.007 6.963  0.660  -2.096 -0.910 O    4WF 3  
4WF CA   CA   C 0 1 N N N 24.284 -38.783 7.850  2.302  -0.807 0.184  CA   4WF 4  
4WF CB   CB   C 0 1 N N N 23.596 -37.707 8.439  2.761  0.460  0.597  CB   4WF 5  
4WF OAC  OAC  O 0 1 N N N 20.325 -39.035 8.636  0.237  2.454  -0.623 OAC  4WF 6  
4WF CAE  CAE  C 0 1 Y N N 21.446 -44.519 10.373 -4.080 -0.312 1.226  CAE  4WF 7  
4WF CAF  CAF  C 0 1 Y N N 21.200 -44.785 9.028  -3.674 0.955  0.852  CAF  4WF 8  
4WF CAG  CAG  C 0 1 Y N N 21.690 -43.210 10.777 -3.437 -1.423 0.714  CAG  4WF 9  
4WF CAH  CAH  C 0 1 Y N N 21.206 -43.736 8.109  -2.626 1.111  -0.036 CAH  4WF 10 
4WF CAI  CAI  C 0 1 Y N N 21.691 -42.161 9.859  -2.389 -1.267 -0.175 CAI  4WF 11 
4WF CA0  CA0  C 0 1 N N N 21.528 -38.983 8.387  0.878  1.452  -0.373 CA0  4WF 12 
4WF CAJ  CAJ  C 0 1 N N N 21.438 -41.306 7.456  -0.842 0.170  -1.519 CAJ  4WF 13 
4WF NAL  NAL  N 0 1 N N N 22.198 -40.069 7.808  0.419  0.254  -0.778 NAL  4WF 14 
4WF OAN  OAN  O 0 1 N N N 24.148 -36.643 8.741  3.810  0.563  1.210  OAN  4WF 15 
4WF NAB  NAB  N 0 1 N N N 22.229 -37.823 8.702  2.033  1.557  0.309  NAB  4WF 16 
4WF CAQ  CAQ  C 0 1 Y N N 21.456 -42.423 8.517  -1.984 0.000  -0.550 CAQ  4WF 17 
4WF HN1  HN1  H 0 1 N N N 25.940 -37.807 7.872  2.727  -2.839 0.187  HN1  4WF 18 
4WF HN2  HN2  H 0 1 N N N 26.082 -39.420 8.085  3.885  -1.901 0.962  HN2  4WF 19 
4WF HAB  HAB  H 0 1 N N N 21.745 -37.057 9.125  2.347  2.430  0.591  HAB  4WF 20 
4WF HAE  HAE  H 0 1 N N N 21.447 -45.322 11.096 -4.895 -0.434 1.923  HAE  4WF 21 
4WF HAF  HAF  H 0 1 N N N 21.006 -45.795 8.700  -4.177 1.823  1.252  HAF  4WF 22 
4WF HAG  HAG  H 0 1 N N N 21.882 -43.003 11.820 -3.753 -2.413 1.007  HAG  4WF 23 
4WF HAH  HAH  H 0 1 N N N 21.015 -43.941 7.066  -2.310 2.102  -0.329 HAH  4WF 24 
4WF HAI  HAI  H 0 1 N N N 21.874 -41.150 10.191 -1.887 -2.135 -0.576 HAI  4WF 25 
4WF HAJ1 HAJ1 H 0 0 N N N 20.390 -41.021 7.282  -0.987 1.085  -2.093 HAJ1 4WF 26 
4WF HAJ2 HAJ2 H 0 0 N N N 21.866 -41.714 6.528  -0.811 -0.683 -2.196 HAJ2 4WF 27 
4WF HO   HO   H 0 1 N N N 23.622 -41.717 6.812  1.230  -2.839 -0.670 HO   4WF 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 
4WF C   O    SING N N 1  
4WF O   HO   SING N N 2  
4WF C   CA   DOUB N N 3  
4WF C   NAL  SING N N 4  
4WF N   CA   SING N N 5  
4WF CA  CB   SING N N 6  
4WF CB  OAN  DOUB N N 7  
4WF CB  NAB  SING N N 8  
4WF OAC CA0  DOUB N N 9  
4WF CAE CAF  SING Y N 10 
4WF CAE CAG  DOUB Y N 11 
4WF CAF CAH  DOUB Y N 12 
4WF CAG CAI  SING Y N 13 
4WF CAH CAQ  SING Y N 14 
4WF CAI CAQ  DOUB Y N 15 
4WF CAJ NAL  SING N N 16 
4WF CAJ CAQ  SING N N 17 
4WF NAL CA0  SING N N 18 
4WF CA0 NAB  SING N N 19 
4WF N   HN1  SING N N 20 
4WF N   HN2  SING N N 21 
4WF NAB HAB  SING N N 22 
4WF CAE HAE  SING N N 23 
4WF CAF HAF  SING N N 24 
4WF CAG HAG  SING N N 25 
4WF CAH HAH  SING N N 26 
4WF CAI HAI  SING N N 27 
4WF CAJ HAJ1 SING N N 28 
4WF CAJ HAJ2 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 
4WF SMILES           ACDLabs              12.01 "O=C1C(=C(O)N(C(=O)N1)Cc2ccccc2)N"                                                                
4WF InChI            InChI                1.03  "InChI=1S/C11H11N3O3/c12-8-9(15)13-11(17)14(10(8)16)6-7-4-2-1-3-5-7/h1-5,16H,6,12H2,(H,13,15,17)" 
4WF InChIKey         InChI                1.03  HTIBHRPLOZXHDY-UHFFFAOYSA-N                                                                       
4WF SMILES_CANONICAL CACTVS               3.385 "NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O"                                                                  
4WF SMILES           CACTVS               3.385 "NC1=C(O)N(Cc2ccccc2)C(=O)NC1=O"                                                                  
4WF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O"                                                                
4WF SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)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 
4WF "SYSTEMATIC NAME" ACDLabs              12.01 "5-amino-1-benzyl-6-hydroxypyrimidine-2,4(1H,3H)-dione"    
4WF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-azanyl-6-oxidanyl-1-(phenylmethyl)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 
4WF "Create component"   2012-04-27 EBI  
4WF "Other modification" 2012-05-18 EBI  
4WF "Initial release"    2012-10-26 RCSB 
4WF "Modify descriptor"  2014-09-05 RCSB 
# 
