data_JFD # _chem_comp.id JFD _chem_comp.name "6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 Br N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-amino-5-bromopyrimidine-2,4(1H,3H)-dione" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-05 _chem_comp.pdbx_modified_date 2021-03-13 _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 205.997 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JFD _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 3E0Q _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 JFD BR BR BR 0 0 N N N 18.772 2.449 28.817 -2.018 0.036 -0.001 BR JFD 1 JFD C5 C5 C 0 1 N N N 17.092 2.499 29.797 -0.128 0.007 -0.001 C5 JFD 2 JFD C4 C4 C 0 1 N N N 16.442 3.834 30.099 0.603 1.206 0.001 C4 JFD 3 JFD O8 O8 O 0 1 N N N 16.969 4.984 29.731 0.023 2.278 0.004 O8 JFD 4 JFD N3 N3 N 0 1 N N N 15.250 3.918 30.839 1.950 1.164 0.001 N3 JFD 5 JFD C2 C2 C 0 1 N N N 14.552 2.682 31.287 2.598 -0.015 -0.002 C2 JFD 6 JFD O9 O9 O 0 1 N N N 13.393 2.848 31.967 3.814 -0.030 -0.002 O9 JFD 7 JFD N1 N1 N 0 1 N N N 15.117 1.335 31.016 1.921 -1.178 -0.004 N1 JFD 8 JFD C6 C6 C 0 1 N N N 16.378 1.245 30.275 0.547 -1.182 0.002 C6 JFD 9 JFD N7 N7 N 0 1 N N N 16.896 -0.054 30.069 -0.141 -2.369 0.006 N7 JFD 10 JFD HN3 HN3 H 0 1 N N N 14.868 4.814 31.066 2.457 1.991 0.003 HN3 JFD 11 JFD HN1 HN1 H 0 1 N N N 14.648 0.510 31.332 2.406 -2.018 -0.006 HN1 JFD 12 JFD HN7 HN7 H 0 1 N N N 17.018 -0.213 29.089 -1.111 -2.367 0.006 HN7 JFD 13 JFD HN7A HN7A H 0 0 N N N 17.778 -0.138 30.533 0.342 -3.210 0.008 HN7A JFD 14 # # 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 JFD BR C5 SING N N 1 JFD C5 C4 SING N N 2 JFD C5 C6 DOUB N N 3 JFD C4 O8 DOUB N N 4 JFD C4 N3 SING N N 5 JFD N3 C2 SING N N 6 JFD C2 O9 DOUB N N 7 JFD C2 N1 SING N N 8 JFD N1 C6 SING N N 9 JFD C6 N7 SING N N 10 JFD N3 HN3 SING N N 11 JFD N1 HN1 SING N N 12 JFD N7 HN7 SING N N 13 JFD N7 HN7A SING N N 14 # # 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 JFD SMILES ACDLabs 10.04 "BrC=1C(=O)NC(=O)NC=1N" JFD SMILES_CANONICAL CACTVS 3.341 "NC1=C(Br)C(=O)NC(=O)N1" JFD SMILES CACTVS 3.341 "NC1=C(Br)C(=O)NC(=O)N1" JFD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1(=C(NC(=O)NC1=O)N)Br" JFD SMILES "OpenEye OEToolkits" 1.5.0 "C1(=C(NC(=O)NC1=O)N)Br" JFD InChI InChI 1.03 "InChI=1S/C4H4BrN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)" JFD InChIKey InChI 1.03 FSLBEEVCUZFKRL-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 JFD "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-5-bromopyrimidine-2,4(1H,3H)-dione" JFD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-amino-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 JFD "Create component" 2008-08-05 RCSB JFD "Modify descriptor" 2011-06-04 RCSB JFD "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JFD _pdbx_chem_comp_synonyms.name "6-amino-5-bromopyrimidine-2,4(1H,3H)-dione" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##