data_RJI # _chem_comp.id RJI _chem_comp.name 2,4,6-TRIOXO-1-PHENYL-HEXAHYDROPYRIMIDINE-5-CARBOXAMIDE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-07 _chem_comp.pdbx_modified_date 2016-04-08 _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 247.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RJI _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 5ANK _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 RJI C6 C6 C 0 1 Y N N 6.631 12.569 -10.139 -2.307 0.539 1.113 C6 RJI 1 RJI C12 C12 C 0 1 Y N N 5.400 12.458 -9.468 -3.655 0.828 1.190 C12 RJI 2 RJI C15 C15 C 0 1 Y N N 5.290 11.631 -8.335 -4.485 0.550 0.120 C15 RJI 3 RJI C11 C11 C 0 1 Y N N 6.406 10.913 -7.868 -3.968 -0.016 -1.031 C11 RJI 4 RJI C5 C5 C 0 1 Y N N 7.617 11.017 -8.545 -2.621 -0.307 -1.114 C5 RJI 5 RJI C2 C2 C 0 1 Y N N 7.761 11.838 -9.675 -1.785 -0.030 -0.041 C2 RJI 6 RJI N1 N1 N 0 1 N N N 9.012 11.899 -10.274 -0.416 -0.323 -0.122 N1 RJI 7 RJI C3 C3 C 0 1 N N N 9.868 12.934 -9.984 0.428 0.617 -0.596 C3 RJI 8 RJI O8 O8 O 0 1 N N N 9.460 13.845 -9.222 0.024 1.705 -0.949 O8 RJI 9 RJI C4 C4 C 0 1 N N N 9.386 10.923 -11.139 0.014 -1.526 0.277 C4 RJI 10 RJI O10 O10 O 0 1 N N N 8.630 9.987 -11.448 -0.814 -2.310 0.694 O10 RJI 11 RJI N9 N9 N 0 1 N N N 10.603 11.024 -11.815 1.291 -1.927 0.250 N9 RJI 12 RJI C13 C13 C 0 1 N N N 11.524 11.988 -11.521 2.282 -1.126 -0.196 C13 RJI 13 RJI O16 O16 O 0 1 N N N 12.564 11.943 -12.175 3.434 -1.503 -0.214 O16 RJI 14 RJI C7 C7 C 0 1 N N S 11.119 13.132 -10.744 1.902 0.264 -0.669 C7 RJI 15 RJI C14 C14 C 0 1 N N N 12.140 13.917 -10.090 2.666 1.265 0.159 C14 RJI 16 RJI O18 O18 O 0 1 N N N 11.899 14.654 -9.077 2.074 2.154 0.734 O18 RJI 17 RJI N17 N17 N 0 1 N N N 13.339 13.898 -10.762 4.007 1.172 0.259 N17 RJI 18 RJI H6 H6 H 0 1 N N N 6.719 13.208 -11.005 -1.658 0.760 1.948 H6 RJI 19 RJI H12 H12 H 0 1 N N N 4.540 13.007 -9.822 -4.062 1.270 2.088 H12 RJI 20 RJI H15 H15 H 0 1 N N N 4.344 11.547 -7.821 -5.539 0.777 0.182 H15 RJI 21 RJI H11 H11 H 0 1 N N N 6.323 10.287 -6.992 -4.619 -0.232 -1.865 H11 RJI 22 RJI H5 H5 H 0 1 N N N 8.467 10.452 -8.193 -2.217 -0.750 -2.013 H5 RJI 23 RJI H7 H7 H 0 1 N N N 10.783 13.823 -11.531 2.225 0.371 -1.704 H7 RJI 24 RJI H9 H9 H 0 1 N N N 10.808 10.367 -12.540 1.510 -2.819 0.560 H9 RJI 25 RJI H171 H171 H 0 0 N N N 14.089 14.487 -10.463 4.480 0.462 -0.201 H171 RJI 26 RJI H172 H172 H 0 0 N N N 13.461 13.295 -11.550 4.499 1.817 0.792 H172 RJI 27 # 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 RJI C6 C12 SING Y N 1 RJI C6 C2 DOUB Y N 2 RJI C12 C15 DOUB Y N 3 RJI C15 C11 SING Y N 4 RJI C11 C5 DOUB Y N 5 RJI C5 C2 SING Y N 6 RJI C2 N1 SING N N 7 RJI N1 C3 SING N N 8 RJI N1 C4 SING N N 9 RJI C3 O8 DOUB N N 10 RJI C3 C7 SING N N 11 RJI C4 O10 DOUB N N 12 RJI C4 N9 SING N N 13 RJI N9 C13 SING N N 14 RJI C13 O16 DOUB N N 15 RJI C13 C7 SING N N 16 RJI C7 C14 SING N N 17 RJI C14 O18 DOUB N N 18 RJI C14 N17 SING N N 19 RJI C6 H6 SING N N 20 RJI C12 H12 SING N N 21 RJI C15 H15 SING N N 22 RJI C11 H11 SING N N 23 RJI C5 H5 SING N N 24 RJI C7 H7 SING N N 25 RJI N9 H9 SING N N 26 RJI N17 H171 SING N N 27 RJI N17 H172 SING N N 28 # 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 RJI InChI InChI 1.03 "InChI=1S/C11H9N3O4/c12-8(15)7-9(16)13-11(18)14(10(7)17)6-4-2-1-3-5-6/h1-5,7H,(H2,12,15)(H,13,16,18)/t7-/m0/s1" RJI InChIKey InChI 1.03 QCWWLBLYOGYJRV-ZETCQYMHSA-N RJI SMILES_CANONICAL CACTVS 3.385 "NC(=O)[C@H]1C(=O)NC(=O)N(C1=O)c2ccccc2" RJI SMILES CACTVS 3.385 "NC(=O)[CH]1C(=O)NC(=O)N(C1=O)c2ccccc2" RJI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N2C(=O)[C@H](C(=O)NC2=O)C(=O)N" RJI SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)N2C(=O)C(C(=O)NC2=O)C(=O)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 RJI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5S)-2,4,6-tris(oxidanylidene)-1-phenyl-1,3-diazinane-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RJI "Create component" 2015-09-07 EBI RJI "Initial release" 2016-04-13 RCSB #