data_PBZ
# 
_chem_comp.id                                    PBZ 
_chem_comp.name                                  "P-AMINO BENZAMIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        136.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PBZ 
_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        1RFN 
_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 
PBZ N2   N2   N 0 1 N N N 20.903 14.830 55.734 2.774  1.085  -0.396 N2   PBZ 1  
PBZ N3   N3   N 1 1 N N N 19.942 13.208 57.031 2.774  -1.085 0.395  N3   PBZ 2  
PBZ C7   C7   C 0 1 N N N 19.829 14.142 56.100 2.107  0.000  0.000  C7   PBZ 3  
PBZ C4   C4   C 0 1 Y N N 18.564 14.346 55.556 0.630  0.000  -0.001 C4   PBZ 4  
PBZ C2   C2   C 0 1 Y N N 16.199 13.815 55.481 -1.446 1.188  0.209  C2   PBZ 5  
PBZ C3   C3   C 0 1 Y N N 17.472 13.586 55.981 -0.070 1.190  0.215  C3   PBZ 6  
PBZ C5   C5   C 0 1 Y N N 18.343 15.344 54.602 -0.070 -1.191 -0.210 C5   PBZ 7  
PBZ C6   C6   C 0 1 Y N N 17.069 15.583 54.094 -1.446 -1.188 -0.210 C6   PBZ 8  
PBZ C1   C1   C 0 1 Y N N 16.001 14.817 54.543 -2.141 0.000  -0.001 C1   PBZ 9  
PBZ N1   N1   N 0 1 N N N 14.779 15.076 54.100 -3.532 0.000  -0.001 N1   PBZ 10 
PBZ HN21 1HN2 H 0 0 N N N 20.815 15.549 55.016 2.289  1.873  -0.687 HN21 PBZ 11 
PBZ HN22 2HN2 H 0 0 N N N 21.630 14.173 55.450 3.744  1.085  -0.396 HN22 PBZ 12 
PBZ HN31 1HN3 H 0 0 N N N 20.868 13.058 57.429 2.289  -1.874 0.682  HN31 PBZ 13 
PBZ HN32 2HN3 H 0 0 N N N 19.116 12.679 57.312 3.744  -1.085 0.395  HN32 PBZ 14 
PBZ H2   H2   H 0 1 N N N 15.348 13.203 55.827 -1.988 2.108  0.371  H2   PBZ 15 
PBZ H3   H3   H 0 1 N N N 17.618 12.787 56.727 0.469  2.112  0.378  H3   PBZ 16 
PBZ H5   H5   H 0 1 N N N 19.189 15.954 54.243 0.469  -2.113 -0.373 H5   PBZ 17 
PBZ H6   H6   H 0 1 N N N 16.907 16.373 53.341 -1.988 -2.108 -0.373 H6   PBZ 18 
PBZ HN11 1HN1 H 0 0 N N N 14.633 15.813 53.410 -4.017 -0.827 -0.147 HN11 PBZ 19 
PBZ HN12 2HN1 H 0 0 N N N 14.177 15.261 54.902 -4.017 0.827  0.145  HN12 PBZ 20 
# 
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 
PBZ N2 C7   SING N N 1  
PBZ N2 HN21 SING N N 2  
PBZ N2 HN22 SING N N 3  
PBZ N3 C7   DOUB N N 4  
PBZ N3 HN31 SING N N 5  
PBZ N3 HN32 SING N N 6  
PBZ C7 C4   SING N N 7  
PBZ C4 C3   SING Y N 8  
PBZ C4 C5   DOUB Y N 9  
PBZ C2 C3   DOUB Y N 10 
PBZ C2 C1   SING Y N 11 
PBZ C2 H2   SING N N 12 
PBZ C3 H3   SING N N 13 
PBZ C5 C6   SING Y N 14 
PBZ C5 H5   SING N N 15 
PBZ C6 C1   DOUB Y N 16 
PBZ C6 H6   SING N N 17 
PBZ C1 N1   SING N N 18 
PBZ N1 HN11 SING N N 19 
PBZ N1 HN12 SING N N 20 
# 
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 
PBZ SMILES           ACDLabs              10.04 N/C(c1ccc(N)cc1)=[NH2+]                                                             
PBZ InChI            InChI                1.02b InChI=1/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)/p+1/fC7H10N3/h9-10H2/q+1 
PBZ InChIKey         InChI                1.02b WPANETAWYGDRLL-OVKXGAHHCA                                                           
PBZ SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])c1ccc(N)cc1                                                              
PBZ SMILES           CACTVS               3.341 NC(=[NH2+])c1ccc(N)cc1                                                              
PBZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=[NH2+])N)N                                                              
PBZ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=[NH2+])N)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 
PBZ "SYSTEMATIC NAME" ACDLabs              10.04 amino(4-aminophenyl)methaniminium         
PBZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [amino-(4-aminophenyl)methylidene]azanium 
# 
