data_ON1
# 
_chem_comp.id                                    ON1 
_chem_comp.name                                  "2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Cl2 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-23 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        315.109 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ON1 
_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        3HYF 
_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 
ON1 C1  C1  C  0 1 Y N N 3.786 49.407 34.646 -1.735 0.469  0.996  C1  ON1 1  
ON1 N1  N1  N  0 1 Y N N 3.426 49.145 29.934 1.813  0.463  0.871  N1  ON1 2  
ON1 O1  O1  O  0 1 N N N 3.180 52.362 28.019 4.519  -0.387 -1.342 O1  ON1 3  
ON1 CL1 CL1 CL 0 0 N N N 7.479 50.023 36.395 -4.923 -0.468 -1.222 CL1 ON1 4  
ON1 C2  C2  C  0 1 Y N N 4.791 49.723 35.621 -2.896 0.561  0.250  C2  ON1 5  
ON1 N2  N2  N  0 1 Y N N 2.867 50.944 31.395 1.832  -1.822 0.564  N2  ON1 6  
ON1 O2  O2  O  0 1 N N N 2.620 53.085 30.599 3.399  -2.882 -0.790 O2  ON1 7  
ON1 CL2 CL2 CL 0 0 N N N 4.244 50.164 37.191 -3.638 2.108  -0.014 CL2 ON1 8  
ON1 C3  C3  C  0 1 Y N N 6.221 49.659 35.269 -3.466 -0.581 -0.286 C3  ON1 9  
ON1 O3  O3  O  0 1 N N N 3.987 48.077 27.590 2.855  3.053  0.392  O3  ON1 10 
ON1 C4  C4  C  0 1 Y N N 6.611 49.278 33.934 -2.873 -1.813 -0.075 C4  ON1 11 
ON1 O4  O4  O  0 1 N N N 3.832 49.930 26.476 4.381  2.109  -0.915 O4  ON1 12 
ON1 C5  C5  C  0 1 Y N N 5.602 48.962 32.965 -1.713 -1.903 0.671  C5  ON1 13 
ON1 C6  C6  C  0 1 Y N N 4.190 49.023 33.309 -1.141 -0.762 1.202  C6  ON1 14 
ON1 C7  C7  C  0 1 N N N 3.130 48.685 32.281 0.124  -0.862 2.014  C7  ON1 15 
ON1 C8  C8  C  0 1 Y N N 3.139 49.652 31.135 1.318  -0.731 1.103  C8  ON1 16 
ON1 C9  C9  C  0 1 Y N N 3.453 49.998 28.834 2.869  0.625  0.071  C9  ON1 17 
ON1 C10 C10 C  0 1 Y N N 3.179 51.420 28.999 3.445  -0.502 -0.521 C10 ON1 18 
ON1 C11 C11 C  0 1 Y N N 2.887 51.822 30.333 2.880  -1.756 -0.242 C11 ON1 19 
ON1 C12 C12 C  0 1 N N N 3.778 49.310 27.543 3.420  1.974  -0.185 C12 ON1 20 
ON1 H1  H1  H  0 1 N N N 2.739 49.455 34.907 -1.290 1.360  1.414  H1  ON1 21 
ON1 HO3 HO3 H  0 1 N N N 4.177 47.754 26.717 3.250  3.913  0.195  HO3 ON1 22 
ON1 H4  H4  H  0 1 N N N 7.656 49.231 33.666 -3.317 -2.705 -0.493 H4  ON1 23 
ON1 H5  H5  H  0 1 N N N 5.895 48.675 31.966 -1.250 -2.865 0.835  H5  ON1 24 
ON1 H7  H7  H  0 1 N N N 3.325 47.675 31.892 0.144  -0.062 2.755  H7  ON1 25 
ON1 H7A H7A H  0 1 N N N 2.143 48.722 32.766 0.157  -1.827 2.520  H7A ON1 26 
ON1 H71 H71 H  0 1 N N N 3.382 51.953 27.186 5.370  -0.443 -0.886 H71 ON1 27 
ON1 H8  H8  H  0 1 N N N 2.449 53.184 31.528 4.089  -3.298 -0.255 H8  ON1 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 
ON1 C1  C2  SING Y N 1  
ON1 C1  H1  SING N N 2  
ON1 N1  C8  SING Y N 3  
ON1 O1  C10 SING N N 4  
ON1 C2  CL2 SING N N 5  
ON1 C3  CL1 SING N N 6  
ON1 C3  C2  DOUB Y N 7  
ON1 O3  HO3 SING N N 8  
ON1 C4  C3  SING Y N 9  
ON1 C4  H4  SING N N 10 
ON1 O4  C12 DOUB N N 11 
ON1 C5  C4  DOUB Y N 12 
ON1 C5  C6  SING Y N 13 
ON1 C5  H5  SING N N 14 
ON1 C6  C1  DOUB Y N 15 
ON1 C7  C6  SING N N 16 
ON1 C7  H7  SING N N 17 
ON1 C7  H7A SING N N 18 
ON1 C8  N2  DOUB Y N 19 
ON1 C8  C7  SING N N 20 
ON1 C9  N1  DOUB Y N 21 
ON1 C9  C10 SING Y N 22 
ON1 C10 C11 DOUB Y N 23 
ON1 C11 N2  SING Y N 24 
ON1 C11 O2  SING N N 25 
ON1 C12 O3  SING N N 26 
ON1 C12 C9  SING N N 27 
ON1 O1  H71 SING N N 28 
ON1 O2  H8  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 
ON1 SMILES           ACDLabs              11.02 "O=C(O)c1nc(nc(O)c1O)Cc2cc(Cl)c(Cl)cc2"                                                                            
ON1 SMILES_CANONICAL CACTVS               3.352 "OC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O"                                                                            
ON1 SMILES           CACTVS               3.352 "OC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O"                                                                            
ON1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1Cc2nc(c(c(n2)O)O)C(=O)O)Cl)Cl"                                                                          
ON1 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1Cc2nc(c(c(n2)O)O)C(=O)O)Cl)Cl"                                                                          
ON1 InChI            InChI                1.03  "InChI=1S/C12H8Cl2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)" 
ON1 InChIKey         InChI                1.03  OZDSTVKQUHMIRA-UHFFFAOYSA-N                                                                                        
# 
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 
ON1 "SYSTEMATIC NAME" ACDLabs              11.02 "2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid"          
ON1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[(3,4-dichlorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ON1 "Create component"     2009-06-23 RCSB 
ON1 "Modify aromatic_flag" 2011-06-04 RCSB 
ON1 "Modify descriptor"    2011-06-04 RCSB 
# 
