data_FRD
# 
_chem_comp.id                                    FRD 
_chem_comp.name                                  1-PHENYL-2-AMINOPROPANE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H13 N" 
_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                    2009-01-07 
_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                        135.206 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     FRD 
_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        ? 
_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 
FRD N   N   N 0 1 N N N 42.842 64.574 102.403 1.198  0.809  1.878  N   FRD 1  
FRD CA  CA  C 0 1 N N R 43.482 63.469 103.137 -0.191 0.366  2.058  CA  FRD 2  
FRD C   C   C 0 1 N N N 43.611 62.196 102.285 -0.411 -0.040 3.516  C   FRD 3  
FRD CB  CB  C 0 1 N N N 42.688 63.170 104.407 -0.466 -0.831 1.147  CB  FRD 4  
FRD CG  CG  C 0 1 Y N N 42.296 64.313 105.290 -0.249 -0.430 -0.289 CG  FRD 5  
FRD CD1 CD1 C 0 1 Y N N 43.114 65.441 105.435 0.999  -0.573 -0.865 CD1 FRD 6  
FRD CD2 CD2 C 0 1 Y N N 41.103 64.217 106.015 -1.299 0.075  -1.032 CD2 FRD 7  
FRD CE1 CE1 C 0 1 Y N N 42.739 66.496 106.255 1.198  -0.205 -2.183 CE1 FRD 8  
FRD CE2 CE2 C 0 1 Y N N 40.701 65.267 106.852 -1.099 0.447  -2.348 CE2 FRD 9  
FRD CZ  CZ  C 0 1 Y N N 41.542 66.380 106.963 0.149  0.305  -2.924 CZ  FRD 10 
FRD H   H   H 0 1 N N N 43.433 64.859 101.648 1.786  0.027  2.125  H   FRD 11 
FRD H2  HN2 H 0 1 N Y N 42.697 65.346 103.022 1.326  0.967  0.889  H2  FRD 12 
FRD HA  HA  H 0 1 N N N 44.502 63.790 103.396 -0.868 1.181  1.801  HA  FRD 13 
FRD HC1 1H  H 0 1 N N N 42.747 61.542 102.471 -0.215 0.813  4.165  HC1 FRD 14 
FRD HC2 2H  H 0 1 N N N 44.537 61.667 102.555 -1.442 -0.368 3.649  HC2 FRD 15 
FRD HC3 3H  H 0 1 N N N 43.642 62.469 101.220 0.265  -0.855 3.772  HC3 FRD 16 
FRD HB2 1HB H 0 1 N N N 43.372 62.569 105.024 0.210  -1.645 1.403  HB2 FRD 17 
FRD HB3 2HB H 0 1 N N N 41.753 62.687 104.086 -1.497 -1.159 1.280  HB3 FRD 18 
FRD HD1 HD1 H 0 1 N N N 44.051 65.490 104.900 1.818  -0.972 -0.286 HD1 FRD 19 
FRD HD2 HD2 H 0 1 N N N 40.490 63.332 105.929 -2.275 0.186  -0.582 HD2 FRD 20 
FRD HE1 HE1 H 0 1 N N N 43.354 67.379 106.342 2.174  -0.316 -2.633 HE1 FRD 21 
FRD HE2 HE2 H 0 1 N N N 39.769 65.218 107.396 -1.918 0.846  -2.927 HE2 FRD 22 
FRD HZ  HZ  H 0 1 N N N 41.252 67.183 107.625 0.305  0.593  -3.953 HZ  FRD 23 
# 
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 
FRD N   CA  SING N N 1  
FRD N   H   SING N N 2  
FRD N   H2  SING N N 3  
FRD CA  C   SING N N 4  
FRD CA  CB  SING N N 5  
FRD CA  HA  SING N N 6  
FRD C   HC1 SING N N 7  
FRD C   HC2 SING N N 8  
FRD C   HC3 SING N N 9  
FRD CB  CG  SING N N 10 
FRD CB  HB2 SING N N 11 
FRD CB  HB3 SING N N 12 
FRD CG  CD1 DOUB Y N 13 
FRD CG  CD2 SING Y N 14 
FRD CD1 CE1 SING Y N 15 
FRD CD1 HD1 SING N N 16 
FRD CD2 CE2 DOUB Y N 17 
FRD CD2 HD2 SING N N 18 
FRD CE1 CZ  DOUB Y N 19 
FRD CE1 HE1 SING N N 20 
FRD CE2 CZ  SING Y N 21 
FRD CE2 HE2 SING N N 22 
FRD CZ  HZ  SING N N 23 
# 
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 
FRD SMILES           ACDLabs              10.04 "NC(Cc1ccccc1)C"                                                      
FRD InChI            InChI                1.02b "InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1" 
FRD InChIKey         InChI                1.02b KWTSXDURSIMDCE-MRVPVSSYBH                                             
FRD SMILES_CANONICAL CACTVS               3.341 "C[C@@H](N)Cc1ccccc1"                                                 
FRD SMILES           CACTVS               3.341 "C[CH](N)Cc1ccccc1"                                                   
FRD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](Cc1ccccc1)N"                                                  
FRD SMILES           "OpenEye OEToolkits" 1.5.0 "CC(Cc1ccccc1)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 
FRD "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-1-phenylpropan-2-amine" 
FRD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-1-phenylpropan-2-amine" 
# 
