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 
# 
