data_4HS # _chem_comp.id 4HS _chem_comp.name "5-bromopyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H4 Br N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-19 _chem_comp.pdbx_modified_date 2015-08-14 _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 173.995 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4HS _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 4YRF _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 4HS C1 C1 C 0 1 N N N 63.979 8.826 21.115 -0.574 1.147 0.001 C1 4HS 1 4HS C2 C2 C 0 1 N N N 66.152 8.911 20.048 -2.620 -0.012 0.001 C2 4HS 2 4HS C3 C3 C 0 1 N N N 65.525 8.445 18.840 -1.933 -1.238 0.005 C3 4HS 3 4HS C4 C4 C 0 1 N N N 64.203 8.201 18.801 -0.569 -1.240 -0.006 C4 4HS 4 4HS O O1 O 0 1 N N N 67.346 9.211 20.164 -3.840 0.003 -0.000 O 4HS 5 4HS N N1 N 0 1 N N N 65.322 9.060 21.133 -1.932 1.146 -0.001 N 4HS 6 4HS C C5 C 0 1 N N N 63.429 8.414 19.968 0.118 -0.017 -0.002 C 4HS 7 4HS BR BR1 BR 0 0 N N N 61.560 8.162 19.899 2.009 0.006 0.000 BR 4HS 8 4HS H1 H1 H 0 1 N N N 63.377 8.969 22.001 -0.041 2.086 -0.000 H1 4HS 9 4HS H2 H2 H 0 1 N N N 66.123 8.289 17.954 -2.480 -2.170 0.007 H2 4HS 10 4HS H4 H4 H 0 1 N N N 63.738 7.848 17.893 -0.024 -2.172 -0.003 H4 4HS 11 4HS H3 H3 H 0 1 N N N 65.731 9.361 21.995 -2.412 1.988 -0.003 H3 4HS 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 4HS C4 C3 DOUB N N 1 4HS C4 C SING N N 2 4HS C3 C2 SING N N 3 4HS BR C SING N N 4 4HS C C1 DOUB N N 5 4HS C2 O DOUB N N 6 4HS C2 N SING N N 7 4HS C1 N SING N N 8 4HS C1 H1 SING N N 9 4HS C3 H2 SING N N 10 4HS C4 H4 SING N N 11 4HS N H3 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 4HS SMILES ACDLabs 12.01 "C=1NC(=O)C=CC=1Br" 4HS InChI InChI 1.03 "InChI=1S/C5H4BrNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)" 4HS InChIKey InChI 1.03 NDMZZQRNZFWMEZ-UHFFFAOYSA-N 4HS SMILES_CANONICAL CACTVS 3.385 "BrC1=CNC(=O)C=C1" 4HS SMILES CACTVS 3.385 "BrC1=CNC(=O)C=C1" 4HS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)NC=C1Br" 4HS SMILES "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)NC=C1Br" # 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 4HS "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromopyridin-2(1H)-one" 4HS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-bromanyl-1H-pyridin-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4HS "Create component" 2015-03-19 RCSB 4HS "Other modification" 2015-08-10 RCSB 4HS "Initial release" 2015-08-19 RCSB #