data_URB # _chem_comp.id URB _chem_comp.name "5-bromopyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H3 Br N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 5-bromouracil _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 190.983 _chem_comp.one_letter_code ? _chem_comp.three_letter_code URB _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 3CXM _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 URB O4 O4 O 0 1 N N N -27.303 14.498 21.586 0.003 -2.093 0.002 O4 URB 1 URB C4 C4 C 0 1 N N N -27.248 15.266 22.527 -0.585 -1.027 0.001 C4 URB 2 URB C5 C5 C 0 1 N N N -26.465 15.023 23.650 0.140 0.190 0.001 C5 URB 3 URB BR BR BR 0 0 N N N -25.456 13.486 23.855 2.031 0.178 -0.000 BR URB 4 URB C6 C6 C 0 1 N N N -26.414 15.942 24.670 -0.538 1.358 -0.000 C6 URB 5 URB N1 N1 N 0 1 N N N -27.139 17.045 24.590 -1.907 1.347 0.000 N1 URB 6 URB C2 C2 C 0 1 N N N -27.889 17.326 23.500 -2.583 0.184 0.001 C2 URB 7 URB O2 O2 O 0 1 N N N -28.518 18.364 23.521 -3.799 0.198 0.001 O2 URB 8 URB N3 N3 N 0 1 N N N -27.956 16.402 22.449 -1.933 -0.994 -0.004 N3 URB 9 URB H6 H6 H 0 1 N N N -25.786 15.765 25.531 -0.002 2.296 -0.000 H6 URB 10 URB HN1 HN1 H 0 1 N N N -27.133 17.688 25.356 -2.394 2.186 -0.000 HN1 URB 11 URB HN3 HN3 H 0 1 N N N -28.526 16.588 21.649 -2.437 -1.824 -0.007 HN3 URB 12 # # 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 URB O4 C4 DOUB N N 1 URB C4 C5 SING N N 2 URB C4 N3 SING N N 3 URB C5 BR SING N N 4 URB C5 C6 DOUB N N 5 URB C6 N1 SING N N 6 URB N1 C2 SING N N 7 URB C2 O2 DOUB N N 8 URB C2 N3 SING N N 9 URB C6 H6 SING N N 10 URB N1 HN1 SING N N 11 URB N3 HN3 SING N N 12 # # 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 URB SMILES ACDLabs 10.04 "BrC1=CNC(=O)NC1=O" URB SMILES_CANONICAL CACTVS 3.341 "BrC1=CNC(=O)NC1=O" URB SMILES CACTVS 3.341 "BrC1=CNC(=O)NC1=O" URB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1)Br" URB SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1)Br" URB InChI InChI 1.03 "InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)" URB InChIKey InChI 1.03 LQLQRFGHAALLLE-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 URB "SYSTEMATIC NAME" ACDLabs 10.04 "5-bromopyrimidine-2,4(1H,3H)-dione" URB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-bromo-1H-pyrimidine-2,4-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 URB "Create component" 2008-04-25 RCSB URB "Modify descriptor" 2011-06-04 RCSB URB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id URB _pdbx_chem_comp_synonyms.name 5-bromouracil _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##