data_BR6
# 
_chem_comp.id                                    BR6 
_chem_comp.name                                  "(E)-4-((4-bromophenylimino)methyl)benzimidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 Br N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-10-13 
_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                        302.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BR6 
_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        3A8B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
BR6 BR   BR   BR 0 0 N N N 3.027  -21.359 10.272 -5.655 0.130  -0.030 BR   BR6 1  
BR6 C1   C1   C  0 1 Y N N 2.132  -20.173 11.454 -3.776 -0.077 0.024  C1   BR6 2  
BR6 N1   N1   N  0 1 N N N 0.253  -17.520 14.086 0.336  -0.529 0.144  N1   BR6 3  
BR6 C2   C2   C  0 1 Y N N 0.744  -20.031 11.386 -3.188 -1.189 -0.555 C2   BR6 4  
BR6 N2   N2   N  0 1 N N N -1.757 -12.112 18.374 7.620  0.926  -0.251 N2   BR6 5  
BR6 C3   C3   C  0 1 Y N N 0.093  -19.148 12.254 -1.818 -1.346 -0.518 C3   BR6 6  
BR6 N3   N3   N  0 1 N N N -2.719 -13.936 19.287 7.319  -1.299 0.340  N3   BR6 7  
BR6 C4   C4   C  0 1 Y N N 2.873  -19.451 12.390 -2.994 0.887  0.638  C4   BR6 8  
BR6 C5   C5   C  0 1 Y N N 2.227  -18.570 13.252 -1.623 0.743  0.682  C5   BR6 9  
BR6 C6   C6   C  0 1 Y N N 0.840  -18.424 13.188 -1.023 -0.380 0.104  C6   BR6 10 
BR6 C7   C7   C  0 1 N N N -0.553 -16.590 13.771 1.110  0.481  -0.130 C7   BR6 11 
BR6 C8   C8   C  0 1 Y N N -0.971 -15.771 14.925 2.573  0.320  -0.088 C8   BR6 12 
BR6 C9   C9   C  0 1 Y N N -1.573 -16.376 16.024 3.132  -0.919 0.241  C9   BR6 13 
BR6 C10  C10  C  0 1 Y N N -1.942 -15.617 17.137 4.499  -1.068 0.280  C10  BR6 14 
BR6 C11  C11  C  0 1 Y N N -1.702 -14.241 17.138 5.329  0.017  -0.008 C11  BR6 15 
BR6 C12  C12  C  0 1 N N N -2.094 -13.408 18.323 6.800  -0.145 0.034  C12  BR6 16 
BR6 C13  C13  C  0 1 Y N N -1.086 -13.643 16.035 4.773  1.255  -0.337 C13  BR6 17 
BR6 C14  C14  C  0 1 Y N N -0.718 -14.396 14.926 3.406  1.405  -0.382 C14  BR6 18 
BR6 H2   H2   H  0 1 N N N 0.176  -20.601 10.666 -3.803 -1.935 -1.036 H2   BR6 19 
BR6 HN2  HN2  H  0 1 N N N -2.000 -11.563 19.174 7.233  1.786  -0.479 HN2  BR6 20 
BR6 HN2A HN2A H  0 0 N N N -1.263 -11.694 17.612 8.583  0.820  -0.223 HN2A BR6 21 
BR6 H3   H3   H  0 1 N N N -0.979 -19.026 12.203 -1.360 -2.213 -0.970 H3   BR6 22 
BR6 HN3  HN3  H  0 1 N N N -2.899 -13.281 20.021 8.283  -1.406 0.368  HN3  BR6 23 
BR6 H4   H4   H  0 1 N N N 3.944  -19.575 12.445 -3.458 1.754  1.084  H4   BR6 24 
BR6 H5   H5   H  0 1 N N N 2.798  -18.000 13.970 -1.014 1.495  1.161  H5   BR6 25 
BR6 H7   H7   H  0 1 N N N -0.897 -16.417 12.762 0.680  1.438  -0.389 H7   BR6 26 
BR6 H9   H9   H  0 1 N N N -1.756 -17.440 16.016 2.490  -1.758 0.465  H9   BR6 27 
BR6 H10  H10  H  0 1 N N N -2.408 -16.090 17.989 4.931  -2.025 0.535  H10  BR6 28 
BR6 H13  H13  H  0 1 N N N -0.893 -12.580 16.044 5.416  2.093  -0.560 H13  BR6 29 
BR6 H14  H14  H  0 1 N N N -0.244 -13.926 14.077 2.976  2.362  -0.641 H14  BR6 30 
# 
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 
BR6 BR  C1   SING N N 1  
BR6 C2  C1   DOUB Y N 2  
BR6 C2  C3   SING Y N 3  
BR6 C1  C4   SING Y N 4  
BR6 C3  C6   DOUB Y N 5  
BR6 C4  C5   DOUB Y N 6  
BR6 C6  C5   SING Y N 7  
BR6 C6  N1   SING N N 8  
BR6 C7  N1   DOUB N N 9  
BR6 C7  C8   SING N N 10 
BR6 C8  C14  DOUB Y N 11 
BR6 C8  C9   SING Y N 12 
BR6 C14 C13  SING Y N 13 
BR6 C9  C10  DOUB Y N 14 
BR6 C13 C11  DOUB Y N 15 
BR6 C10 C11  SING Y N 16 
BR6 C11 C12  SING N N 17 
BR6 C12 N2   SING N N 18 
BR6 C12 N3   DOUB N N 19 
BR6 C2  H2   SING N N 20 
BR6 N2  HN2  SING N N 21 
BR6 N2  HN2A SING N N 22 
BR6 C3  H3   SING N N 23 
BR6 N3  HN3  SING N N 24 
BR6 C4  H4   SING N N 25 
BR6 C5  H5   SING N N 26 
BR6 C7  H7   SING N N 27 
BR6 C9  H9   SING N N 28 
BR6 C10 H10  SING N N 29 
BR6 C13 H13  SING N N 30 
BR6 C14 H14  SING N N 31 
# 
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 
BR6 SMILES           ACDLabs              11.02 "Brc2ccc(/N=C/c1ccc(C(=[N@H])N)cc1)cc2"                                                           
BR6 SMILES_CANONICAL CACTVS               3.352 "NC(=N)c1ccc(cc1)C=Nc2ccc(Br)cc2"                                                                 
BR6 SMILES           CACTVS               3.352 "NC(=N)c1ccc(cc1)C=Nc2ccc(Br)cc2"                                                                 
BR6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(/c1ccc(cc1)/C=N/c2ccc(cc2)Br)\N"                                                         
BR6 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1C=Nc2ccc(cc2)Br)C(=N)N"                                                                 
BR6 InChI            InChI                1.03  "InChI=1S/C14H12BrN3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-9H,(H3,16,17)/b18-9+" 
BR6 InChIKey         InChI                1.03  JQXAHUQWUIRBGQ-GIJQJNRQSA-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 
BR6 "SYSTEMATIC NAME" ACDLabs              11.02 "4-{(E)-[(4-bromophenyl)imino]methyl}benzenecarboximidamide" 
BR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-[(E)-(4-bromophenyl)iminomethyl]benzenecarboximidamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BR6 "Create component"     2009-10-13 PDBJ 
BR6 "Modify aromatic_flag" 2011-06-04 RCSB 
BR6 "Modify descriptor"    2011-06-04 RCSB 
# 
