data_BRT
# 
_chem_comp.id                                    BRT 
_chem_comp.name                                  5-BROMONICOTINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 Br N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-04-15 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        201.021 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BRT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1GXZ 
_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 
BRT C2   C2   C  0 1 Y N N 9.274 24.148 18.175 -1.509 0.000  1.795  C2   BRT 1  
BRT N3   N3   N  0 1 Y N N 9.209 24.144 19.545 -2.250 -0.000 0.707  N3   BRT 2  
BRT C4   C4   C  0 1 Y N N 9.036 25.295 20.249 -1.717 -0.000 -0.499 C4   BRT 3  
BRT C5   C5   C  0 1 Y N N 8.922 26.505 19.538 -0.344 -0.000 -0.673 C5   BRT 4  
BRT BR   BR   BR 0 0 N N N 8.702 28.031 20.386 0.397  -0.000 -2.412 BR   BRT 5  
BRT C6   C6   C  0 1 Y N N 8.985 26.526 18.162 0.479  0.005  0.439  C6   BRT 6  
BRT C1   C1   C  0 1 Y N N 9.163 25.352 17.436 -0.116 -0.000 1.706  C1   BRT 7  
BRT C7   C7   C  0 1 N N N 9.242 25.322 15.941 0.715  -0.000 2.928  C7   BRT 8  
BRT O9   O9   O  0 1 N N N 9.142 26.402 15.357 1.927  -0.001 2.838  O9   BRT 9  
BRT N8   N8   N  0 1 N N N 9.416 24.182 15.246 0.129  -0.000 4.142  N8   BRT 10 
BRT H2   H2   H  0 1 N N N 9.415 23.195 17.638 -1.982 0.000  2.766  H2   BRT 11 
BRT H4   H4   H  0 1 N N N 8.986 25.281 21.351 -2.363 -0.000 -1.364 H4   BRT 12 
BRT H6   H6   H  0 1 N N N 8.893 27.487 17.628 1.554  0.005  0.333  H6   BRT 13 
BRT H8N1 1H8N H  0 0 N N N 9.470 24.162 14.228 0.675  -0.000 4.943  H8N1 BRT 14 
BRT H8N2 2H8N H  0 0 N N N 9.499 23.288 15.730 -0.837 0.003  4.213  H8N2 BRT 15 
# 
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 
BRT C2 N3   DOUB Y N 1  
BRT C2 C1   SING Y N 2  
BRT C2 H2   SING N N 3  
BRT N3 C4   SING Y N 4  
BRT C4 C5   DOUB Y N 5  
BRT C4 H4   SING N N 6  
BRT C5 BR   SING N N 7  
BRT C5 C6   SING Y N 8  
BRT C6 C1   DOUB Y N 9  
BRT C6 H6   SING N N 10 
BRT C1 C7   SING N N 11 
BRT C7 O9   DOUB N N 12 
BRT C7 N8   SING N N 13 
BRT N8 H8N1 SING N N 14 
BRT N8 H8N2 SING N N 15 
# 
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 
BRT SMILES           ACDLabs              10.04 "O=C(c1cncc(Br)c1)N"                                         
BRT SMILES_CANONICAL CACTVS               3.341 "NC(=O)c1cncc(Br)c1"                                         
BRT SMILES           CACTVS               3.341 "NC(=O)c1cncc(Br)c1"                                         
BRT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cncc1Br)C(=O)N"                                         
BRT SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(cncc1Br)C(=O)N"                                         
BRT InChI            InChI                1.03  "InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)" 
BRT InChIKey         InChI                1.03  YOQRXZIMSKLRCY-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 
BRT "SYSTEMATIC NAME" ACDLabs              10.04 5-bromopyridine-3-carboxamide 
BRT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-bromopyridine-3-carboxamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BRT "Create component"  2002-04-15 EBI  
BRT "Modify descriptor" 2011-06-04 RCSB 
# 
