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 #