data_8AP
# 
_chem_comp.id                                    8AP 
_chem_comp.name                                  N~3~-BENZYLPYRIDINE-2,3-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        199.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8AP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
8AP N1   N1   N 0 1 N N N 65.688 48.631 6.231 -0.894 -4.132 5.532  N1   8AP 1  
8AP C2   C2   C 0 1 Y N N 66.287 47.866 7.232 -0.263 -3.300 6.491  C2   8AP 2  
8AP N3   N3   N 0 1 Y N N 66.058 46.557 7.270 -0.544 -3.521 7.795  N3   8AP 3  
8AP C4   C4   C 0 1 Y N N 66.591 45.755 8.184 0.071  -2.713 8.687  C4   8AP 4  
8AP C5   C5   C 0 1 Y N N 67.434 46.265 9.159 0.950  -1.700 8.338  C5   8AP 5  
8AP C6   C6   C 0 1 Y N N 67.706 47.627 9.166 1.214  -1.503 6.988  C6   8AP 6  
8AP C7   C7   C 0 1 Y N N 67.116 48.448 8.202 0.604  -2.312 6.020  C7   8AP 7  
8AP N8   N8   N 0 1 N N N 67.395 49.821 8.190 0.865  -2.116 4.672  N8   8AP 8  
8AP C9   C9   C 0 1 N N N 68.580 50.320 8.906 1.754  -1.101 4.166  C9   8AP 9  
8AP C10  C10  C 0 1 Y N N 69.869 49.813 8.281 1.800  -1.079 2.676  C10  8AP 10 
8AP C11  C11  C 0 1 Y N N 69.865 49.038 7.118 2.733  -1.860 1.995  C11  8AP 11 
8AP C12  C12  C 0 1 Y N N 71.052 48.588 6.559 2.776  -1.839 0.601  C12  8AP 12 
8AP C13  C13  C 0 1 Y N N 72.257 48.916 7.162 1.885  -1.037 -0.112 C13  8AP 13 
8AP C14  C14  C 0 1 Y N N 72.266 49.688 8.318 0.951  -0.255 0.569  C14  8AP 14 
8AP C15  C15  C 0 1 Y N N 71.077 50.134 8.880 0.909  -0.277 1.963  C15  8AP 15 
8AP HN11 1HN1 H 0 0 N N N 65.545 49.563 6.564 -1.889 -4.176 5.514  HN11 8AP 16 
8AP HN12 2HN1 H 0 0 N N N 66.282 48.652 5.427 -0.328 -4.723 4.963  HN12 8AP 17 
8AP H4   H4   H 0 1 N N N 66.366 44.699 8.168 -0.169 -2.907 9.727  H4   8AP 18 
8AP H5   H5   H 0 1 N N N 67.872 45.614 9.901 1.417  -1.079 9.095  H5   8AP 19 
8AP H6   H6   H 0 1 N N N 68.367 48.047 9.909 1.899  -0.716 6.685  H6   8AP 20 
8AP HN8  HN8  H 0 1 N N N 67.519 50.075 7.231 0.400  -2.723 4.004  HN8  8AP 21 
8AP H91  1H9  H 0 1 N N N 68.578 51.419 8.869 2.749  -1.294 4.590  H91  8AP 22 
8AP H92  2H9  H 0 1 N N N 68.534 49.956 9.943 1.417  -0.138 4.574  H92  8AP 23 
8AP H11  H11  H 0 1 N N N 68.926 48.786 6.648 3.432  -2.488 2.542  H11  8AP 24 
8AP H12  H12  H 0 1 N N N 71.038 47.987 5.662 3.503  -2.447 0.070  H12  8AP 25 
8AP H13  H13  H 0 1 N N N 73.187 48.572 6.734 1.918  -1.020 -1.198 H13  8AP 26 
8AP H14  H14  H 0 1 N N N 73.207 49.943 8.783 0.258  0.369  0.013  H14  8AP 27 
8AP H15  H15  H 0 1 N N N 71.094 50.729 9.781 0.178  0.335  2.485  H15  8AP 28 
# 
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 
8AP N1  C2   SING N N 1  
8AP N1  HN11 SING N N 2  
8AP N1  HN12 SING N N 3  
8AP C2  N3   DOUB Y N 4  
8AP C2  C7   SING Y N 5  
8AP N3  C4   SING Y N 6  
8AP C4  C5   DOUB Y N 7  
8AP C4  H4   SING N N 8  
8AP C5  C6   SING Y N 9  
8AP C5  H5   SING N N 10 
8AP C6  C7   DOUB Y N 11 
8AP C6  H6   SING N N 12 
8AP C7  N8   SING N N 13 
8AP N8  C9   SING N N 14 
8AP N8  HN8  SING N N 15 
8AP C9  C10  SING N N 16 
8AP C9  H91  SING N N 17 
8AP C9  H92  SING N N 18 
8AP C10 C11  SING Y N 19 
8AP C10 C15  DOUB Y N 20 
8AP C11 C12  DOUB Y N 21 
8AP C11 H11  SING N N 22 
8AP C12 C13  SING Y N 23 
8AP C12 H12  SING N N 24 
8AP C13 C14  DOUB Y N 25 
8AP C13 H13  SING N N 26 
8AP C14 C15  SING Y N 27 
8AP C14 H14  SING N N 28 
8AP C15 H15  SING N N 29 
# 
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 
8AP SMILES           ACDLabs              10.04 n2cccc(NCc1ccccc1)c2N                                                                       
8AP InChI            InChI                1.02b InChI=1/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)/f/h13H2 
8AP InChIKey         InChI                1.02b MUKAGFLFIMVSQN-DLGLGFIGCA                                                                   
8AP SMILES_CANONICAL CACTVS               3.341 Nc1ncccc1NCc2ccccc2                                                                         
8AP SMILES           CACTVS               3.341 Nc1ncccc1NCc2ccccc2                                                                         
8AP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNc2cccnc2N                                                                       
8AP SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CNc2cccnc2N                                                                       
# 
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 
8AP "SYSTEMATIC NAME" ACDLabs              10.04 N~3~-benzylpyridine-2,3-diamine         
8AP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(phenylmethyl)pyridine-2,3-diamine" 
# 
