data_GJB # _chem_comp.id GJB _chem_comp.name "1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-30 _chem_comp.pdbx_modified_date 2014-05-09 _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 232.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJB _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 4B4B _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 GJB C C C 0 1 N N N 24.393 -39.757 7.328 1.782 -1.271 -0.201 C GJB 1 GJB O O O 0 1 N N N 25.028 -40.666 6.796 1.169 -2.311 -0.311 O GJB 2 GJB CA CA C 0 1 N N N 25.126 -38.405 7.541 3.271 -1.263 0.091 CA GJB 3 GJB CB CB C 0 1 N N N 24.168 -37.378 8.193 3.924 0.101 0.205 CB GJB 4 GJB OAC OAC O 0 1 N N N 21.121 -39.074 8.609 1.197 2.106 -0.363 OAC GJB 5 GJB CAE CAE C 0 1 Y N N 19.855 -45.007 7.765 -4.589 -1.143 -0.011 CAE GJB 6 GJB CAF CAF C 0 1 Y N N 20.435 -43.728 7.780 -3.234 -1.171 0.261 CAF GJB 7 GJB CAG CAG C 0 1 Y N N 20.157 -45.934 8.771 -5.240 0.068 -0.158 CAG GJB 8 GJB CAH CAH C 0 1 Y N N 21.317 -43.359 8.804 -2.530 0.012 0.387 CAH GJB 9 GJB CA0 CA0 C 0 1 N N N 22.299 -38.919 8.301 1.829 1.079 -0.222 CA0 GJB 10 GJB CAJ CAJ C 0 1 N N N 22.360 -41.296 7.500 -0.269 -0.048 -0.629 CAJ GJB 11 GJB NAL NAL N 0 1 N N N 23.038 -39.968 7.726 1.167 -0.078 -0.340 NAL GJB 12 GJB OAN OAN O 0 1 N N N 24.557 -36.250 8.461 5.109 0.214 0.436 OAN GJB 13 GJB NAB NAB N 0 1 N N N 22.852 -37.671 8.522 3.137 1.186 0.039 NAB GJB 14 GJB CAQ CAQ C 0 1 N N N 21.961 -41.948 8.858 -1.053 -0.019 0.684 CAQ GJB 15 GJB CAP CAP C 0 1 Y N N 21.036 -45.572 9.794 -4.535 1.251 -0.032 CAP GJB 16 GJB CAO CAO C 0 1 Y N N 21.606 -44.292 9.813 -3.181 1.222 0.241 CAO GJB 17 GJB HA1C HA1C H 0 0 N N N 25.994 -38.561 8.198 3.435 -1.797 1.027 HA1C GJB 18 GJB HA2C HA2C H 0 0 N N N 25.467 -38.019 6.569 3.775 -1.816 -0.701 HA2C GJB 19 GJB HAB HAB H 0 1 N N N 22.285 -36.956 8.932 3.533 2.069 0.108 HAB GJB 20 GJB HAE HAE H 0 1 N N N 19.172 -45.277 6.973 -5.139 -2.067 -0.114 HAE GJB 21 GJB HAF HAF H 0 1 N N N 20.199 -43.024 6.996 -2.726 -2.117 0.375 HAF GJB 22 GJB HAG HAG H 0 1 N N N 19.714 -46.919 8.756 -6.299 0.090 -0.371 HAG GJB 23 GJB HAP HAP H 0 1 N N N 21.277 -46.280 10.573 -5.043 2.197 -0.147 HAP GJB 24 GJB HAQ1 HAQ1 H 0 0 N N N 21.243 -41.275 9.350 -0.778 0.869 1.252 HAQ1 GJB 25 GJB HAQ2 HAQ2 H 0 0 N N N 22.872 -42.023 9.470 -0.818 -0.910 1.267 HAQ2 GJB 26 GJB HAO HAO H 0 1 N N N 22.277 -44.019 10.614 -2.630 2.146 0.339 HAO GJB 27 GJB HAJ1 HAJ1 H 0 0 N N N 21.455 -41.141 6.894 -0.504 0.843 -1.212 HAJ1 GJB 28 GJB HAJ2 HAJ2 H 0 0 N N N 23.049 -41.967 6.966 -0.544 -0.937 -1.197 HAJ2 GJB 29 # 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 GJB C O DOUB N N 1 GJB C CA SING N N 2 GJB C NAL SING N N 3 GJB CA CB SING N N 4 GJB CB OAN DOUB N N 5 GJB CB NAB SING N N 6 GJB OAC CA0 DOUB N N 7 GJB CAE CAF SING Y N 8 GJB CAE CAG DOUB Y N 9 GJB CAF CAH DOUB Y N 10 GJB CAG CAP SING Y N 11 GJB CAH CAQ SING N N 12 GJB CAH CAO SING Y N 13 GJB CA0 NAL SING N N 14 GJB CA0 NAB SING N N 15 GJB CAJ NAL SING N N 16 GJB CAJ CAQ SING N N 17 GJB CAP CAO DOUB Y N 18 GJB CA HA1C SING N N 19 GJB CA HA2C SING N N 20 GJB NAB HAB SING N N 21 GJB CAE HAE SING N N 22 GJB CAF HAF SING N N 23 GJB CAG HAG SING N N 24 GJB CAP HAP SING N N 25 GJB CAQ HAQ1 SING N N 26 GJB CAQ HAQ2 SING N N 27 GJB CAO HAO SING N N 28 GJB CAJ HAJ1 SING N N 29 GJB CAJ HAJ2 SING N N 30 # 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 GJB SMILES ACDLabs 12.01 "O=C1N(C(=O)CC(=O)N1)CCc2ccccc2" GJB InChI InChI 1.03 "InChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17)" GJB InChIKey InChI 1.03 MHIKXQXNKSZIGX-UHFFFAOYSA-N GJB SMILES_CANONICAL CACTVS 3.370 "O=C1CC(=O)N(CCc2ccccc2)C(=O)N1" GJB SMILES CACTVS 3.370 "O=C1CC(=O)N(CCc2ccccc2)C(=O)N1" GJB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCN2C(=O)CC(=O)NC2=O" GJB SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCN2C(=O)CC(=O)NC2=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 GJB "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione" GJB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GJB "Create component" 2012-07-30 EBI GJB "Initial release" 2012-10-26 RCSB GJB "Other modification" 2014-05-09 EBI #