data_HHN # _chem_comp.id HHN _chem_comp.name 5-bromanylpyrimidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H3 Br N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-06 _chem_comp.pdbx_modified_date 2019-03-15 _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 158.984 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HHN _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 6Q4B _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 HHN C4 C1 C 0 1 Y N N 0.146 -5.668 -27.936 -0.967 1.191 0.002 C4 HHN 1 HHN N1 N1 N 0 1 Y N N 1.663 -4.063 -29.504 -2.289 -1.151 -0.003 N1 HHN 2 HHN N2 N2 N 0 1 Y N N 1.022 -6.215 -28.799 -2.289 1.151 0.000 N2 HHN 3 HHN C3 C2 C 0 1 Y N N 1.746 -5.384 -29.538 -2.931 -0.000 -0.002 C3 HHN 4 HHN BR1 BR1 BR 0 0 N N N -1.335 -3.615 -26.662 1.635 0.000 -0.001 BR1 HHN 5 HHN C1 C3 C 0 1 Y N N -0.066 -4.296 -27.873 -0.257 0.000 0.002 C1 HHN 6 HHN C2 C4 C 0 1 Y N N 0.759 -3.493 -28.649 -0.967 -1.191 0.005 C2 HHN 7 HHN H1 H1 H 0 1 N N N -0.409 -6.315 -27.272 -0.448 2.138 0.000 H1 HHN 8 HHN H2 H2 H 0 1 N N N 2.460 -5.820 -30.221 -4.011 -0.000 -0.004 H2 HHN 9 HHN H3 H3 H 0 1 N N N 0.687 -2.418 -28.578 -0.448 -2.138 0.005 H3 HHN 10 # # 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 HHN C3 N1 DOUB Y N 1 HHN C3 N2 SING Y N 2 HHN N1 C2 SING Y N 3 HHN N2 C4 DOUB Y N 4 HHN C2 C1 DOUB Y N 5 HHN C4 C1 SING Y N 6 HHN C1 BR1 SING N N 7 HHN C4 H1 SING N N 8 HHN C3 H2 SING N N 9 HHN C2 H3 SING N N 10 # # 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 HHN InChI InChI 1.03 InChI=1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H HHN InChIKey InChI 1.03 GYCPLYCTMDTEPU-UHFFFAOYSA-N HHN SMILES_CANONICAL CACTVS 3.385 Brc1cncnc1 HHN SMILES CACTVS 3.385 Brc1cncnc1 HHN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cncn1)Br" HHN SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cncn1)Br" # _pdbx_chem_comp_identifier.comp_id HHN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier 5-bromanylpyrimidine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HHN "Create component" 2018-12-06 EBI HHN "Initial release" 2019-03-20 RCSB ##