data_FTY
# 
_chem_comp.id                                    FTY 
_chem_comp.name                                  DEOXY-DIFLUOROMETHELENE-PHOSPHOTYROSINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H12 F2 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               TYR 
_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                        295.177 
_chem_comp.one_letter_code                       Y 
_chem_comp.three_letter_code                     FTY 
_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        1A08 
_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 
FTY N    N    N 0 1 N N N 41.611 7.121  23.475 1.559  0.306  3.707  N    FTY 1  
FTY CA   CA   C 0 1 N N S 41.464 7.847  22.229 0.110  0.346  3.946  CA   FTY 2  
FTY C    C    C 0 1 N N N 40.236 7.389  21.460 -0.172 -0.011 5.382  C    FTY 3  
FTY O    O    O 0 1 N N N 39.705 6.296  21.676 0.566  -0.761 5.974  O    FTY 4  
FTY OXT  OXT  O 0 1 N Y N 39.853 8.264  20.562 -1.245 0.503  6.003  OXT  FTY 5  
FTY CB   CB   C 0 1 N N N 42.750 7.655  21.404 -0.585 -0.656 3.023  CB   FTY 6  
FTY CG   CG   C 0 1 Y N N 43.984 8.051  22.201 -0.303 -0.298 1.587  CG   FTY 7  
FTY CD1  CD1  C 0 1 Y N N 44.709 7.145  23.007 0.801  -0.828 0.947  CD1  FTY 8  
FTY CD2  CD2  C 0 1 Y N N 44.387 9.344  22.114 -1.151 0.556  0.908  CD2  FTY 9  
FTY CE1  CE1  C 0 1 Y N N 45.831 7.536  23.722 1.061  -0.500 -0.369 CE1  FTY 10 
FTY CE2  CE2  C 0 1 Y N N 45.494 9.732  22.814 -0.889 0.887  -0.408 CE2  FTY 11 
FTY CZ   CZ   C 0 1 Y N N 46.227 8.861  23.610 0.215  0.358  -1.047 CZ   FTY 12 
FTY C1   C1   C 0 1 N N N 47.487 9.435  24.298 0.499  0.716  -2.483 C1   FTY 13 
FTY F1   F1   F 0 1 N N N 48.609 8.619  24.111 0.030  2.009  -2.742 F1   FTY 14 
FTY F2   F2   F 0 1 N N N 47.894 10.498 23.471 1.878  0.665  -2.713 F2   FTY 15 
FTY P    P    P 0 1 N N N 47.477 9.879  26.092 -0.344 -0.466 -3.583 P    FTY 16 
FTY O1P  O1P  O 0 1 N N N 48.770 10.543 26.256 0.016  -0.176 -4.989 O1P  FTY 17 
FTY O2P  O2P  O 0 1 N N N 47.456 8.556  26.738 0.112  -1.965 -3.210 O2P  FTY 18 
FTY O3P  O3P  O 0 1 N N N 46.249 10.728 26.234 -1.937 -0.329 -3.398 O3P  FTY 19 
FTY H    1HN  H 0 1 N N N 42.392 7.280  24.045 1.694  0.449  2.718  H    FTY 20 
FTY H2   2HN  H 0 1 N Y N 41.621 6.112  23.320 1.860  -0.635 3.908  H2   FTY 21 
FTY HA   HA   H 0 1 N N N 41.313 8.931  22.442 -0.263 1.349  3.741  HA   FTY 22 
FTY HXT  HXT  H 0 1 N Y N 39.085 7.977  20.081 -1.426 0.274  6.925  HXT  FTY 23 
FTY HB2  1HB  H 0 1 N N N 42.832 6.614  21.012 -0.211 -1.659 3.228  HB2  FTY 24 
FTY HB3  2HB  H 0 1 N N N 42.698 8.200  20.432 -1.661 -0.626 3.200  HB3  FTY 25 
FTY HD1  HD1  H 0 1 N N N 44.386 6.092  23.080 1.462  -1.499 1.477  HD1  FTY 26 
FTY HD2  HD2  H 0 1 N N N 43.828 10.061 21.489 -2.014 0.969  1.407  HD2  FTY 27 
FTY HE1  HE1  H 0 1 N N N 46.385 6.822  24.354 1.924  -0.913 -0.869 HE1  FTY 28 
FTY HE2  HE2  H 0 1 N N N 45.807 10.786 22.733 -1.549 1.558  -0.937 HE2  FTY 29 
FTY HO2P PHO2 H 0 0 N N N 47.450 8.784  27.660 -0.355 -2.558 -3.814 HO2P FTY 30 
FTY HO3P PHO3 H 0 0 N N N 46.243 10.956 27.156 -2.130 -0.531 -2.472 HO3P FTY 31 
# 
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 
FTY N   CA   SING N N 1  
FTY N   H    SING N N 2  
FTY N   H2   SING N N 3  
FTY CA  C    SING N N 4  
FTY CA  CB   SING N N 5  
FTY CA  HA   SING N N 6  
FTY C   O    DOUB N N 7  
FTY C   OXT  SING N N 8  
FTY OXT HXT  SING N N 9  
FTY CB  CG   SING N N 10 
FTY CB  HB2  SING N N 11 
FTY CB  HB3  SING N N 12 
FTY CG  CD1  DOUB Y N 13 
FTY CG  CD2  SING Y N 14 
FTY CD1 CE1  SING Y N 15 
FTY CD1 HD1  SING N N 16 
FTY CD2 CE2  DOUB Y N 17 
FTY CD2 HD2  SING N N 18 
FTY CE1 CZ   DOUB Y N 19 
FTY CE1 HE1  SING N N 20 
FTY CE2 CZ   SING Y N 21 
FTY CE2 HE2  SING N N 22 
FTY CZ  C1   SING N N 23 
FTY C1  F1   SING N N 24 
FTY C1  F2   SING N N 25 
FTY C1  P    SING N N 26 
FTY P   O1P  DOUB N N 27 
FTY P   O2P  SING N N 28 
FTY P   O3P  SING N N 29 
FTY O2P HO2P SING N N 30 
FTY O3P HO3P SING N N 31 
# 
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 
FTY SMILES           ACDLabs              10.04 "FC(F)(c1ccc(cc1)CC(N)C(=O)O)P(=O)(O)O"                                                                                                
FTY InChI            InChI                1.02b "InChI=1/C10H12F2NO5P/c11-10(12,19(16,17)18)7-3-1-6(2-4-7)5-8(13)9(14)15/h1-4,8H,5,13H2,(H,14,15)(H2,16,17,18)/t8-/m0/s1/f/h14,16-17H" 
FTY InChIKey         InChI                1.02b HRDUMKHDIFUQGB-AWSLINKUDL                                                                                                              
FTY SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(O)=O"                                                                                         
FTY SMILES           CACTVS               3.341 "N[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(O)=O"                                                                                           
FTY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)C(F)(F)P(=O)(O)O"                                                                                           
FTY SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)C(F)(F)P(=O)(O)O"                                                                                                
# 
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 
FTY "SYSTEMATIC NAME" ACDLabs              10.04 "4-[difluoro(phosphono)methyl]-L-phenylalanine"                      
FTY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[4-(difluoro-phosphono-methyl)phenyl]propanoic acid" 
# 
