data_FRF
# 
_chem_comp.id                                    FRF 
_chem_comp.name                                  PHE-REDUCED-PHE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-02-27 
_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                        298.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FRF 
_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        1GVX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
FRF N    N    N 0 1 N N N 4.494  31.928 15.297 0.903  0.419  -1.209 N    FRF 1  
FRF C1A  C1A  C 0 1 N N S 5.292  33.089 14.908 -0.487 -0.038 -1.327 C1A  FRF 2  
FRF CT   CT   C 0 1 N N N 5.207  33.407 13.387 -0.947 -0.621 0.010  CT   FRF 3  
FRF CB   CB   C 0 1 N N N 6.814  32.908 15.268 -0.579 -1.115 -2.410 CB   FRF 4  
FRF CG   CG   C 0 1 Y N N 7.190  32.647 16.728 -0.126 -0.541 -3.728 CG   FRF 5  
FRF CD1  CD1  C 0 1 Y N N 8.282  31.794 17.011 1.205  -0.615 -4.093 CD1  FRF 6  
FRF CD2  CD2  C 0 1 Y N N 6.551  33.215 17.803 -1.042 0.053  -4.574 CD2  FRF 7  
FRF CE1  CE1  C 0 1 Y N N 8.698  31.502 18.331 1.620  -0.089 -5.301 CE1  FRF 8  
FRF CE2  CE2  C 0 1 Y N N 6.959  32.951 19.123 -0.626 0.583  -5.781 CE2  FRF 9  
FRF CZ   CZ   C 0 1 Y N N 8.049  32.152 19.387 0.705  0.510  -6.146 CZ   FRF 10 
FRF N1   N1   N 0 1 N N N 3.779  33.469 12.870 -0.859 0.412  1.051  N1   FRF 11 
FRF C2A  C2A  C 0 1 N N S 3.477  34.639 11.990 -1.312 -0.208 2.302  C2A  FRF 12 
FRF CT1  CT1  C 0 1 N N N 3.377  35.905 12.844 -2.801 -0.020 2.446  CT1  FRF 13 
FRF O    O    O 0 1 N N N 2.961  35.881 14.017 -3.459 -0.842 3.039  O    FRF 14 
FRF CB1  CB1  C 0 1 N N N 2.167  34.416 11.176 -0.599 0.449  3.485  CB1  FRF 15 
FRF CG1  CG1  C 0 1 Y N N 0.883  34.095 12.007 0.889  0.261  3.342  CG1  FRF 16 
FRF CD3  CD3  C 0 1 Y N N 0.600  32.778 12.366 1.642  1.201  2.663  CD3  FRF 17 
FRF CD4  CD4  C 0 1 Y N N 0.003  35.061 12.477 1.502  -0.847 3.893  CD4  FRF 18 
FRF CE3  CE3  C 0 1 Y N N -0.531 32.460 13.130 3.007  1.029  2.531  CE3  FRF 19 
FRF CE4  CE4  C 0 1 Y N N -1.170 34.754 13.177 2.866  -1.022 3.758  CE4  FRF 20 
FRF CZ1  CZ1  C 0 1 Y N N -1.378 33.440 13.541 3.619  -0.082 3.079  CZ1  FRF 21 
FRF OXT  OXT  O 0 1 N Y N 3.786  37.069 12.219 -3.395 1.059  1.915  OXT  FRF 22 
FRF HN1  1HN  H 0 1 N N N 3.548  32.294 15.408 1.454  -0.387 -0.960 HN1  FRF 23 
FRF HN2  2HN  H 0 1 N N N 4.798  31.716 16.247 1.196  0.697  -2.133 HN2  FRF 24 
FRF H1A  H1A  H 0 1 N N N 4.908  33.974 15.467 -1.126 0.802  -1.596 H1A  FRF 25 
FRF HTC1 1HTC H 0 0 N N N 5.813  32.682 12.795 -1.979 -0.961 -0.076 HTC1 FRF 26 
FRF HTC2 2HTC H 0 0 N N N 5.758  34.346 13.146 -0.309 -1.462 0.279  HTC2 FRF 27 
FRF HBC1 1HBC H 0 0 N N N 7.382  33.794 14.900 0.059  -1.956 -2.141 HBC1 FRF 28 
FRF HBC2 2HBC H 0 0 N N N 7.244  32.099 14.632 -1.611 -1.455 -2.497 HBC2 FRF 29 
FRF HD1  HD1  H 0 1 N N N 8.831  31.339 16.170 1.920  -1.084 -3.433 HD1  FRF 30 
FRF HD2  HD2  H 0 1 N N N 5.699  33.893 17.627 -2.082 0.110  -4.290 HD2  FRF 31 
FRF HE1  HE1  H 0 1 N N N 9.511  30.782 18.523 2.661  -0.146 -5.586 HE1  FRF 32 
FRF HE2  HE2  H 0 1 N N N 6.395  33.392 19.962 -1.341 1.052  -6.441 HE2  FRF 33 
FRF HZ   HZ   H 0 1 N N N 8.408  32.025 20.422 1.030  0.921  -7.090 HZ   FRF 34 
FRF H1   H1   H 0 1 N N N 3.121  33.434 13.648 0.120  0.621  1.169  H1   FRF 35 
FRF H2A  H2A  H 0 1 N N N 4.320  34.765 11.271 -1.080 -1.273 2.284  H2A  FRF 36 
FRF HB11 1HB1 H 0 0 N N N 2.329  33.621 10.411 -0.831 1.514  3.503  HB11 FRF 37 
FRF HB12 2HB1 H 0 0 N N N 1.979  35.295 10.517 -0.935 -0.011 4.414  HB12 FRF 38 
FRF HD3  HD3  H 0 1 N N N 1.279  31.971 12.043 1.163  2.070  2.236  HD3  FRF 39 
FRF HD4  HD4  H 0 1 N N N 0.240  36.122 12.290 0.914  -1.582 4.424  HD4  FRF 40 
FRF HE3  HE3  H 0 1 N N N -0.735 31.410 13.399 3.595  1.763  2.001  HE3  FRF 41 
FRF HE4  HE4  H 0 1 N N N -1.904 35.538 13.429 3.345  -1.891 4.185  HE4  FRF 42 
FRF HZ1  HZ1  H 0 1 N N N -2.243 33.181 14.174 4.686  -0.217 2.975  HZ1  FRF 43 
FRF HXT  HXT  H 0 1 N N N 3.723  37.854 12.749 -4.350 1.179  2.007  HXT  FRF 44 
# 
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 
FRF N   C1A  SING N N 1  
FRF N   HN1  SING N N 2  
FRF N   HN2  SING N N 3  
FRF C1A CT   SING N N 4  
FRF C1A CB   SING N N 5  
FRF C1A H1A  SING N N 6  
FRF CT  N1   SING N N 7  
FRF CT  HTC1 SING N N 8  
FRF CT  HTC2 SING N N 9  
FRF CB  CG   SING N N 10 
FRF CB  HBC1 SING N N 11 
FRF CB  HBC2 SING N N 12 
FRF CG  CD1  DOUB Y N 13 
FRF CG  CD2  SING Y N 14 
FRF CD1 CE1  SING Y N 15 
FRF CD1 HD1  SING N N 16 
FRF CD2 CE2  DOUB Y N 17 
FRF CD2 HD2  SING N N 18 
FRF CE1 CZ   DOUB Y N 19 
FRF CE1 HE1  SING N N 20 
FRF CE2 CZ   SING Y N 21 
FRF CE2 HE2  SING N N 22 
FRF CZ  HZ   SING N N 23 
FRF N1  C2A  SING N N 24 
FRF N1  H1   SING N N 25 
FRF C2A CT1  SING N N 26 
FRF C2A CB1  SING N N 27 
FRF C2A H2A  SING N N 28 
FRF CT1 O    DOUB N N 29 
FRF CT1 OXT  SING N N 30 
FRF CB1 CG1  SING N N 31 
FRF CB1 HB11 SING N N 32 
FRF CB1 HB12 SING N N 33 
FRF CG1 CD3  DOUB Y N 34 
FRF CG1 CD4  SING Y N 35 
FRF CD3 CE3  SING Y N 36 
FRF CD3 HD3  SING N N 37 
FRF CD4 CE4  DOUB Y N 38 
FRF CD4 HD4  SING N N 39 
FRF CE3 CZ1  DOUB Y N 40 
FRF CE3 HE3  SING N N 41 
FRF CE4 CZ1  SING Y N 42 
FRF CE4 HE4  SING N N 43 
FRF CZ1 HZ1  SING N N 44 
FRF OXT HXT  SING N N 45 
# 
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 
FRF SMILES           ACDLabs              10.04 O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccccc2                                                                                                             
FRF InChI            InChI                1.02b InChI=1/C18H22N2O2/c19-16(11-14-7-3-1-4-8-14)13-20-17(18(21)22)12-15-9-5-2-6-10-15/h1-10,16-17,20H,11-13,19H2,(H,21,22)/t16-,17-/m0/s1/f/h21H 
FRF InChIKey         InChI                1.02b DOVYKTPJUZCUGU-QXLGUTMUDH                                                                                                                     
FRF SMILES_CANONICAL CACTVS               3.341 N[C@H](CN[C@@H](Cc1ccccc1)C(O)=O)Cc2ccccc2                                                                                                    
FRF SMILES           CACTVS               3.341 N[CH](CN[CH](Cc1ccccc1)C(O)=O)Cc2ccccc2                                                                                                       
FRF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H](CN[C@@H](Cc2ccccc2)C(=O)O)N                                                                                                 
FRF SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(CNC(Cc2ccccc2)C(=O)O)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 
FRF "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine                        
FRF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-amino-3-phenyl-propyl]amino]-3-phenyl-propanoic acid" 
# 
