data_DBP
# 
_chem_comp.id                                    DBP 
_chem_comp.name                                  "1,3-DIAMINOBENZYL PHENYLALANINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        122.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DBP 
_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        1A85 
_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 
DBP N    N    N 0 1 N N N 27.292 58.069 50.374 0.632  -0.719 2.901  N    DBP 1  
DBP CB   CB   C 0 1 N N N 26.143 57.342 49.848 0.372  0.559  2.226  CB   DBP 2  
DBP CG   CG   C 0 1 Y N N 26.056 55.924 49.388 -0.065 0.299  0.808  CG   DBP 3  
DBP CD1  CD1  C 0 1 Y N N 26.846 54.916 49.995 -1.408 0.138  0.519  CD1  DBP 4  
DBP CE1  CE1  C 0 1 Y N N 26.685 53.572 49.681 -1.814 -0.100 -0.780 CE1  DBP 5  
DBP CD2  CD2  C 0 1 Y N N 25.111 55.557 48.427 0.873  0.228  -0.201 CD2  DBP 6  
DBP CE2  CE2  C 0 1 Y N N 24.948 54.209 48.114 0.469  -0.017 -1.507 CE2  DBP 7  
DBP CZ   CZ   C 0 1 Y N N 25.730 53.213 48.724 -0.880 -0.179 -1.794 CZ   DBP 8  
DBP NE2  NE2  N 0 1 N N N 23.980 53.909 47.273 1.416  -0.095 -2.530 NE2  DBP 9  
DBP HN1  1HN  H 0 1 N N N 26.988 58.943 50.753 -0.254 -1.194 2.974  HN1  DBP 10 
DBP HN21 1HN2 H 0 0 N N N 27.947 58.235 49.637 0.921  -0.497 3.842  HN21 DBP 11 
DBP HB11 1HB1 H 0 0 N N N 26.061 57.841 48.871 -0.413 1.096  2.757  HB11 DBP 12 
DBP HB21 1HB2 H 0 0 N N N 25.414 57.388 50.671 1.283  1.159  2.221  HB21 DBP 13 
DBP HD11 1HD1 H 0 0 N N N 27.593 55.200 50.721 -2.141 0.199  1.310  HD11 DBP 14 
DBP HC11 1HC1 H 0 0 N N N 27.286 52.818 50.167 -2.864 -0.226 -1.003 HC11 DBP 15 
DBP HC21 1HC2 H 0 0 N N N 24.514 56.309 47.933 1.921  0.354  0.025  HC21 DBP 16 
DBP HCZ1 1HCZ H 0 0 N N N 25.594 52.176 48.455 -1.198 -0.366 -2.809 HCZ1 DBP 17 
DBP HE21 1HE2 H 0 0 N N N 23.904 54.628 46.582 1.132  -0.263 -3.442 HE21 DBP 18 
DBP HE22 2HE2 H 0 0 N N N 23.116 53.833 47.771 2.358  0.017  -2.329 HE22 DBP 19 
# 
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 
DBP N   CB   SING N N 1  
DBP N   HN1  SING N N 2  
DBP N   HN21 SING N N 3  
DBP CB  CG   SING N N 4  
DBP CB  HB11 SING N N 5  
DBP CB  HB21 SING N N 6  
DBP CG  CD1  DOUB Y N 7  
DBP CG  CD2  SING Y N 8  
DBP CD1 CE1  SING Y N 9  
DBP CD1 HD11 SING N N 10 
DBP CE1 CZ   DOUB Y N 11 
DBP CE1 HC11 SING N N 12 
DBP CD2 CE2  DOUB Y N 13 
DBP CD2 HC21 SING N N 14 
DBP CE2 CZ   SING Y N 15 
DBP CE2 NE2  SING N N 16 
DBP CZ  HCZ1 SING N N 17 
DBP NE2 HE21 SING N N 18 
DBP NE2 HE22 SING N N 19 
# 
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 
DBP SMILES           ACDLabs              10.04 NCc1cc(N)ccc1                                      
DBP InChI            InChI                1.02b InChI=1/C7H10N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,8-9H2 
DBP InChIKey         InChI                1.02b ZDBWYUOUYNQZBM-UHFFFAOYAP                          
DBP SMILES_CANONICAL CACTVS               3.341 NCc1cccc(N)c1                                      
DBP SMILES           CACTVS               3.341 NCc1cccc(N)c1                                      
DBP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N)CN                                    
DBP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N)CN                                    
# 
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 
DBP "SYSTEMATIC NAME" ACDLabs              10.04 3-(aminomethyl)aniline 
DBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(aminomethyl)aniline 
# 
