data_FT6
# 
_chem_comp.id                                    FT6 
_chem_comp.name                                  6-FLUORO-L-TRYPTOPHAN 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H11 F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         "(S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)PROPANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-20 
_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                        222.216 
_chem_comp.one_letter_code                       W 
_chem_comp.three_letter_code                     FT6 
_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        2NW9 
_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 
FT6 N   N    N 0 1 N N N 15.644 -22.279 -2.838 -1.969 4.067  5.984  N   FT6 1  
FT6 CA  CA   C 0 1 N N S 17.110 -22.530 -2.923 -1.274 2.863  5.601  CA  FT6 2  
FT6 C   C    C 0 1 N N N 17.855 -21.186 -2.883 -0.843 2.919  4.143  C   FT6 3  
FT6 OXT OXT  O 0 1 N Y N 17.223 -20.145 -2.729 0.340  2.315  3.875  OXT FT6 4  
FT6 CB  CB   C 0 1 N N N 17.407 -23.331 -4.200 -2.148 1.616  5.875  CB  FT6 5  
FT6 CG  CG   C 0 1 Y N N 17.242 -24.838 -3.966 -1.381 0.362  6.020  CG  FT6 6  
FT6 CD2 CD2  C 0 1 Y N N 16.937 -25.791 -4.933 -0.850 -0.171 7.228  CD2 FT6 7  
FT6 CD1 CD1  C 0 1 Y N N 17.381 -25.472 -2.809 -1.051 -0.500 5.001  CD1 FT6 8  
FT6 NE1 NE1  N 0 1 Y N N 17.184 -26.801 -2.976 -0.340 -1.538 5.541  NE1 FT6 9  
FT6 CE2 CE2  C 0 1 Y N N 16.902 -27.034 -4.272 -0.202 -1.363 6.899  CE2 FT6 10 
FT6 CZ2 CZ2  C 0 1 Y N N 16.632 -28.213 -4.993 0.441  -2.161 7.853  CZ2 FT6 11 
FT6 CH2 CH2  C 0 1 Y N N 16.401 -28.111 -6.384 0.420  -1.726 9.181  CH2 FT6 12 
FT6 FAP FAP  F 0 1 N N N 16.141 -29.225 -7.102 1.024  -2.460 10.124 FAP FT6 13 
FT6 CZ3 CZ3  C 0 1 Y N N 16.441 -26.879 -7.047 -0.219 -0.540 9.538  CZ3 FT6 14 
FT6 CE3 CE3  C 0 1 Y N N 16.714 -25.701 -6.323 -0.858 0.248  8.573  CE3 FT6 15 
FT6 O   O    O 0 1 N N N 19.087 -21.127 -2.987 -1.506 3.472  3.272  O   FT6 16 
FT6 H   1HN  H 0 1 N N N 15.370 -22.223 -1.878 -2.264 4.709  5.268  H   FT6 17 
FT6 H2  2HN  H 0 1 N Y N 15.426 -21.418 -3.298 -1.967 4.344  6.951  H2  FT6 18 
FT6 HA  HA   H 0 1 N N N 17.460 -23.126 -2.068 -0.358 2.834  6.203  HA  FT6 19 
FT6 HXT HXT  H 0 1 N Y N 17.823 -19.409 -2.713 0.620  2.356  2.937  HXT FT6 20 
FT6 HB2 1HB  H 0 1 N N N 18.443 -23.131 -4.512 -2.749 1.793  6.790  HB2 FT6 21 
FT6 HB3 2HB  H 0 1 N N N 16.695 -23.020 -4.978 -2.909 1.534  5.071  HB3 FT6 22 
FT6 HD1 HD1  H 0 1 N N N 17.617 -24.996 -1.869 -1.256 -0.470 3.940  HD1 FT6 23 
FT6 HE1 HNE1 H 0 1 N N N 17.239 -27.494 -2.257 0.030  -2.320 5.018  HE1 FT6 24 
FT6 HZ2 HZ2  H 0 1 N N N 16.602 -29.171 -4.496 0.939  -3.084 7.576  HZ2 FT6 25 
FT6 HZ3 HZ3  H 0 1 N N N 16.263 -26.831 -8.111 -0.222 -0.222 10.577 HZ3 FT6 26 
FT6 HE3 HE3  H 0 1 N N N 16.752 -24.745 -6.824 -1.353 1.169  8.868  HE3 FT6 27 
# 
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 
FT6 N   CA  SING N N 1  
FT6 N   H   SING N N 2  
FT6 N   H2  SING N N 3  
FT6 CA  CB  SING N N 4  
FT6 CA  C   SING N N 5  
FT6 CA  HA  SING N N 6  
FT6 C   OXT SING N N 7  
FT6 C   O   DOUB N N 8  
FT6 OXT HXT SING N N 9  
FT6 CB  CG  SING N N 10 
FT6 CB  HB2 SING N N 11 
FT6 CB  HB3 SING N N 12 
FT6 CG  CD2 SING Y N 13 
FT6 CG  CD1 DOUB Y N 14 
FT6 CD2 CE3 DOUB Y N 15 
FT6 CD2 CE2 SING Y N 16 
FT6 CD1 NE1 SING Y N 17 
FT6 CD1 HD1 SING N N 18 
FT6 NE1 CE2 SING Y N 19 
FT6 NE1 HE1 SING N N 20 
FT6 CE2 CZ2 DOUB Y N 21 
FT6 CZ2 CH2 SING Y N 22 
FT6 CZ2 HZ2 SING N N 23 
FT6 CH2 FAP SING N N 24 
FT6 CH2 CZ3 DOUB Y N 25 
FT6 CZ3 CE3 SING Y N 26 
FT6 CZ3 HZ3 SING N N 27 
FT6 CE3 HE3 SING N N 28 
# 
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 
FT6 SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc2c1ccc(F)cc1nc2"                                                                                      
FT6 InChI            InChI                1.02b "InChI=1/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1/f/h15H" 
FT6 InChIKey         InChI                1.02b YMEXGEAJNZRQEH-GTNTULIADO                                                                                          
FT6 SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(O)=O"                                                                              
FT6 SMILES           CACTVS               3.341 "N[CH](Cc1c[nH]c2cc(F)ccc12)C(O)=O"                                                                                
FT6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1F)[nH]cc2C[C@@H](C(=O)O)N"                                                                              
FT6 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1F)[nH]cc2CC(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 
FT6 "SYSTEMATIC NAME" ACDLabs              10.04 6-fluoro-L-tryptophan                                   
FT6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid" 
# 
