data_BR9
# 
_chem_comp.id                                    BR9 
_chem_comp.name                                  5-bromopyridine-2,3-diamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 Br N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-14 
_chem_comp.pdbx_modified_date                    2017-05-19 
_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                        188.025 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BR9 
_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        5MOW 
_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 
BR9 C2 C1  C  0 1 Y N N 8.955  133.799 364.568 0.363  -0.130 -0.003 C2 BR9 1  
BR9 C1 C2  C  0 1 Y N N 9.025  133.064 363.402 -0.466 0.986  -0.003 C1 BR9 2  
BR9 N  N1  N  0 1 N N N 7.816  131.982 361.604 -2.715 1.882  -0.000 N  BR9 3  
BR9 C  C3  C  0 1 Y N N 7.817  132.668 362.807 -1.840 0.789  -0.000 C  BR9 4  
BR9 BR BR1 BR 0 0 N N N 10.568 134.351 365.408 2.242  0.077  0.001  BR BR9 5  
BR9 C3 C4  C  0 1 Y N N 7.739  134.126 365.127 -0.200 -1.391 -0.001 C3 BR9 6  
BR9 N1 N2  N  0 1 Y N N 6.577  133.750 364.572 -1.511 -1.550 -0.004 N1 BR9 7  
BR9 C4 C5  C  0 1 Y N N 6.597  133.032 363.422 -2.337 -0.518 0.002  C4 BR9 8  
BR9 N2 N3  N  0 1 N N N 5.428  132.710 362.871 -3.713 -0.734 0.004  N2 BR9 9  
BR9 H1 H1  H  0 1 N N N 9.976  132.803 362.963 -0.050 1.983  -0.004 H1 BR9 10 
BR9 H2 H2  H  0 1 N N N 6.874  131.784 361.334 -2.362 2.785  -0.002 H2 BR9 11 
BR9 H3 H3  H  0 1 N N N 8.254  132.542 360.901 -3.674 1.735  0.001  H3 BR9 12 
BR9 H4 H4  H  0 1 N N N 7.721  134.703 366.040 0.442  -2.259 0.002  H4 BR9 13 
BR9 H5 H5  H  0 1 N N N 4.684  133.073 363.431 -4.322 0.021  0.004  H5 BR9 14 
BR9 H6 H6  H  0 1 N N N 5.374  133.100 361.952 -4.062 -1.638 0.005  H6 BR9 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 
BR9 N  C  SING N N 1  
BR9 C  C1 DOUB Y N 2  
BR9 C  C4 SING Y N 3  
BR9 N2 C4 SING N N 4  
BR9 C1 C2 SING Y N 5  
BR9 C4 N1 DOUB Y N 6  
BR9 C2 C3 DOUB Y N 7  
BR9 C2 BR SING N N 8  
BR9 N1 C3 SING Y N 9  
BR9 C1 H1 SING N N 10 
BR9 N  H2 SING N N 11 
BR9 N  H3 SING N N 12 
BR9 C3 H4 SING N N 13 
BR9 N2 H5 SING N N 14 
BR9 N2 H6 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 
BR9 InChI            InChI                1.03  "InChI=1S/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)" 
BR9 InChIKey         InChI                1.03  YRGMYJUKFJPNPD-UHFFFAOYSA-N                                 
BR9 SMILES_CANONICAL CACTVS               3.385 "Nc1cc(Br)cnc1N"                                            
BR9 SMILES           CACTVS               3.385 "Nc1cc(Br)cnc1N"                                            
BR9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cnc(c1N)N)Br"                                          
BR9 SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(cnc(c1N)N)Br"                                          
# 
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 
BR9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 5-bromanylpyridine-2,3-diamine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BR9 "Create component" 2016-12-14 EBI  
BR9 "Initial release"  2017-05-24 RCSB 
# 
