data_RUF
# 
_chem_comp.id                                    RUF 
_chem_comp.name                                  "7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 Cl N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-03 
_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                        388.851 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RUF 
_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        3G0C 
_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 
RUF C1   C1   C  0 1 N N N -34.193 -40.038 45.294 -3.106 -2.998 1.403  C1   RUF 1  
RUF N2   N2   N  0 1 N N N -35.398 -39.205 45.421 -2.905 -1.754 0.657  N2   RUF 2  
RUF C3   C3   C  0 1 Y N N -36.150 -39.286 46.587 -1.626 -1.362 0.294  C3   RUF 3  
RUF N4   N4   N  0 1 Y N N -36.032 -39.991 47.719 -0.415 -1.892 0.476  N4   RUF 4  
RUF C5   C5   C  0 1 Y N N -37.038 -39.727 48.543 0.500  -1.118 -0.071 C5   RUF 5  
RUF N6   N6   N  0 1 N N N -37.205 -40.302 49.802 1.854  -1.365 -0.069 N6   RUF 6  
RUF C7   C7   C  0 1 N N N -36.101 -41.194 50.219 2.320  -1.755 -1.407 C7   RUF 7  
RUF C8   C8   C  0 1 N N N -36.319 -42.637 49.753 3.839  -1.942 -1.380 C8   RUF 8  
RUF N9   N9   N  0 1 N N N -37.642 -43.082 50.209 4.186  -2.967 -0.386 N9   RUF 9  
RUF C10  C10  C  0 1 N N N -38.716 -42.264 49.613 3.720  -2.578 0.952  C10  RUF 10 
RUF C11  C11  C  0 1 N N N -38.558 -40.827 50.102 2.201  -2.390 0.926  C11  RUF 11 
RUF N12  N12  N  0 1 Y N N -37.852 -38.790 47.943 -0.100 -0.039 -0.638 N12  RUF 12 
RUF C13  C13  C  0 1 N N N -39.093 -38.188 48.453 0.562  1.058  -1.347 C13  RUF 13 
RUF C14  C14  C  0 1 Y N N -40.255 -38.962 47.889 0.811  2.197  -0.392 C14  RUF 14 
RUF C15  C15  C  0 1 Y N N -40.031 -40.056 47.058 -0.123 3.208  -0.265 C15  RUF 15 
RUF C16  C16  C  0 1 Y N N -41.075 -40.801 46.541 0.105  4.253  0.612  C16  RUF 16 
RUF C17  C17  C  0 1 Y N N -42.369 -40.433 46.861 1.266  4.287  1.360  C17  RUF 17 
RUF C18  C18  C  0 1 Y N N -42.613 -39.342 47.680 2.201  3.277  1.234  C18  RUF 18 
RUF C19  C19  C  0 1 Y N N -41.557 -38.609 48.198 1.971  2.228  0.362  C19  RUF 19 
RUF CL20 CL20 CL 0 0 N N N -41.899 -37.257 49.225 3.140  0.955  0.207  CL20 RUF 20 
RUF C21  C21  C  0 1 Y N N -37.302 -38.506 46.694 -1.464 -0.177 -0.415 C21  RUF 21 
RUF C22  C22  C  0 1 N N N -37.678 -37.657 45.626 -2.597 0.588  -0.742 C22  RUF 22 
RUF O23  O23  O  0 1 N N N -38.690 -36.972 45.710 -2.478 1.630  -1.362 O23  RUF 23 
RUF N24  N24  N  0 1 N N N -36.915 -37.615 44.507 -3.818 0.157  -0.361 N24  RUF 24 
RUF C25  C25  C  0 1 N N N -37.319 -36.740 43.392 -5.001 0.951  -0.700 C25  RUF 25 
RUF C26  C26  C  0 1 N N N -35.801 -38.381 44.412 -3.964 -0.994 0.318  C26  RUF 26 
RUF O27  O27  O  0 1 N N N -35.140 -38.323 43.390 -5.080 -1.355 0.640  O27  RUF 27 
RUF H1   H1   H  0 1 N N N -34.001 -40.246 44.231 -3.063 -2.791 2.473  H1   RUF 28 
RUF H1A  H1A  H  0 1 N N N -33.332 -39.505 45.725 -4.080 -3.418 1.154  H1A  RUF 29 
RUF H1B  H1B  H  0 1 N N N -34.345 -40.986 45.831 -2.324 -3.710 1.139  H1B  RUF 30 
RUF H7   H7   H  0 1 N N N -35.164 -40.821 49.780 1.843  -2.690 -1.700 H7   RUF 31 
RUF H7A  H7A  H  0 1 N N N -36.060 -41.194 51.318 2.062  -0.975 -2.123 H7A  RUF 32 
RUF H8   H8   H  0 1 N N N -36.269 -42.685 48.655 4.183  -2.260 -2.365 H8   RUF 33 
RUF H8A  H8A  H  0 1 N N N -35.539 -43.289 50.173 4.317  -1.000 -1.113 H8A  RUF 34 
RUF HN9  HN9  H  0 1 N N N -37.774 -44.036 49.939 3.815  -3.868 -0.650 HN9  RUF 35 
RUF H10  H10  H  0 1 N N N -38.642 -42.294 48.516 3.977  -3.358 1.669  H10  RUF 36 
RUF H10A H10A H  0 0 N N N -39.699 -42.657 49.912 4.197  -1.642 1.246  H10A RUF 37 
RUF H11  H11  H  0 1 N N N -38.716 -40.802 51.190 1.857  -2.073 1.910  H11  RUF 38 
RUF H11A H11A H  0 0 N N N -39.298 -40.199 49.584 1.723  -3.332 0.659  H11A RUF 39 
RUF H13  H13  H  0 1 N N N -39.109 -38.236 49.552 1.513  0.708  -1.750 H13  RUF 40 
RUF H13A H13A H  0 0 N N N -39.156 -37.132 48.150 -0.074 1.400  -2.163 H13A RUF 41 
RUF H15  H15  H  0 1 N N N -39.016 -40.330 46.811 -1.030 3.182  -0.850 H15  RUF 42 
RUF H16  H16  H  0 1 N N N -40.884 -41.651 45.902 -0.625 5.043  0.711  H16  RUF 43 
RUF H17  H17  H  0 1 N N N -43.199 -41.002 46.468 1.444  5.104  2.044  H17  RUF 44 
RUF H18  H18  H  0 1 N N N -43.629 -39.062 47.915 3.108  3.304  1.819  H18  RUF 45 
RUF H25  H25  H  0 1 N N N -37.420 -35.706 43.754 -5.388 0.632  -1.668 H25  RUF 46 
RUF H25A H25A H  0 0 N N N -36.556 -36.778 42.601 -5.766 0.805  0.063  H25A RUF 47 
RUF H25B H25B H  0 0 N N N -38.283 -37.082 42.988 -4.730 2.005  -0.746 H25B RUF 48 
# 
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 
RUF C1  N2   SING N N 1  
RUF C1  H1   SING N N 2  
RUF C1  H1A  SING N N 3  
RUF C1  H1B  SING N N 4  
RUF C26 N2   SING N N 5  
RUF N2  C3   SING N N 6  
RUF C3  C21  DOUB Y N 7  
RUF C3  N4   SING Y N 8  
RUF N4  C5   DOUB Y N 9  
RUF N12 C5   SING Y N 10 
RUF C5  N6   SING N N 11 
RUF N6  C11  SING N N 12 
RUF N6  C7   SING N N 13 
RUF C8  C7   SING N N 14 
RUF C7  H7   SING N N 15 
RUF C7  H7A  SING N N 16 
RUF C8  N9   SING N N 17 
RUF C8  H8   SING N N 18 
RUF C8  H8A  SING N N 19 
RUF C10 N9   SING N N 20 
RUF N9  HN9  SING N N 21 
RUF C10 C11  SING N N 22 
RUF C10 H10  SING N N 23 
RUF C10 H10A SING N N 24 
RUF C11 H11  SING N N 25 
RUF C11 H11A SING N N 26 
RUF C21 N12  SING Y N 27 
RUF N12 C13  SING N N 28 
RUF C14 C13  SING N N 29 
RUF C13 H13  SING N N 30 
RUF C13 H13A SING N N 31 
RUF C15 C14  DOUB Y N 32 
RUF C14 C19  SING Y N 33 
RUF C16 C15  SING Y N 34 
RUF C15 H15  SING N N 35 
RUF C16 C17  DOUB Y N 36 
RUF C16 H16  SING N N 37 
RUF C17 C18  SING Y N 38 
RUF C17 H17  SING N N 39 
RUF C18 C19  DOUB Y N 40 
RUF C18 H18  SING N N 41 
RUF C19 CL20 SING N N 42 
RUF C22 C21  SING N N 43 
RUF N24 C22  SING N N 44 
RUF C22 O23  DOUB N N 45 
RUF C25 N24  SING N N 46 
RUF C26 N24  SING N N 47 
RUF C25 H25  SING N N 48 
RUF C25 H25A SING N N 49 
RUF C25 H25B SING N N 50 
RUF O27 C26  DOUB N N 51 
# 
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 
RUF SMILES           ACDLabs              10.04 "Clc1ccccc1Cn2c(nc3c2C(=O)N(C(=O)N3C)C)N4CCNCC4"                                                                                   
RUF SMILES_CANONICAL CACTVS               3.341 "CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4ccccc4Cl)c2C1=O"                                                                                   
RUF SMILES           CACTVS               3.341 "CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4ccccc4Cl)c2C1=O"                                                                                   
RUF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1c2c(n(c(n2)N3CCNCC3)Cc4ccccc4Cl)C(=O)N(C1=O)C"                                                                                 
RUF SMILES           "OpenEye OEToolkits" 1.5.0 "CN1c2c(n(c(n2)N3CCNCC3)Cc4ccccc4Cl)C(=O)N(C1=O)C"                                                                                 
RUF InChI            InChI                1.03  "InChI=1S/C18H21ClN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-5-3-4-6-13(12)19)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3" 
RUF InChIKey         InChI                1.03  PDZWWGBRZISNRL-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 
RUF "SYSTEMATIC NAME" ACDLabs              10.04 "7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione" 
RUF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-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 
RUF "Create component"     2009-02-03 RCSB 
RUF "Modify aromatic_flag" 2011-06-04 RCSB 
RUF "Modify descriptor"    2011-06-04 RCSB 
# 
