data_TFW
# 
_chem_comp.id                                    TFW 
_chem_comp.name                                  5,6,7-trifluoro-tryptophan 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H9 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         "(2S)-2-azanyl-3-[5,6,7-tris(fluoranyl)-1H-indol-3-yl]propanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-10 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        258.197 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TFW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7QZ7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
TFW N   N1  N 0 1 N N N Y Y N 131.228 1.459  -5.487 -2.120 1.081  -1.026 N   TFW 1  
TFW CA  C1  C 0 1 N N S Y N N 130.701 1.864  -6.799 -2.864 -0.056 -0.468 CA  TFW 2  
TFW C   C2  C 0 1 N N N Y N Y 130.324 0.608  -7.541 -4.275 0.372  -0.158 C   TFW 3  
TFW O   O1  O 0 1 N N N Y N Y 131.199 -0.245 -7.769 -4.537 1.544  -0.029 O   TFW 4  
TFW CB  C3  C 0 1 N N N N N N 131.746 2.686  -7.562 -2.181 -0.531 0.816  CB  TFW 5  
TFW CG  C4  C 0 1 Y N N N N N 131.800 4.025  -6.881 -0.814 -1.072 0.487  CG  TFW 6  
TFW CD1 C5  C 0 1 Y N N N N N 132.649 4.352  -5.875 -0.496 -2.357 0.265  CD1 TFW 7  
TFW CD2 C6  C 0 1 Y N N N N N 130.958 5.149  -7.155 0.420  -0.294 0.343  CD2 TFW 8  
TFW NE1 N2  N 0 1 Y N N N N N 132.387 5.655  -5.500 0.841  -2.467 -0.004 NE1 TFW 9  
TFW CE2 C7  C 0 1 Y N N N N N 131.363 6.159  -6.265 1.431  -1.222 0.037  CE2 TFW 10 
TFW CE3 C8  C 0 1 Y N N N N N 129.911 5.386  -8.045 0.727  1.065  0.449  CE3 TFW 11 
TFW CZ2 C9  C 0 1 Y N N N N N 130.729 7.396  -6.281 2.735  -0.774 -0.161 CZ2 TFW 12 
TFW CZ3 C10 C 0 1 Y N N N N N 129.305 6.638  -8.053 2.022  1.489  0.250  CZ3 TFW 13 
TFW CH2 C11 C 0 1 Y N N N N N 129.710 7.634  -7.162 3.023  0.572  -0.055 CH2 TFW 14 
TFW FAC F1  F 0 1 N N N N N N 131.119 8.378  -5.422 3.715  -1.655 -0.456 FAC TFW 15 
TFW FAD F2  F 0 1 N N N N N N 129.109 8.851  -7.144 4.290  1.002  -0.247 FAD TFW 16 
TFW FAE F3  F 0 1 N N N N N N 128.301 6.875  -8.945 2.322  2.803  0.351  FAE TFW 17 
TFW H   H1  H 0 1 N N N Y Y N 130.537 0.924  -5.000 -2.513 1.373  -1.909 H   TFW 18 
TFW H2  H2  H 0 1 N Y N Y Y N 132.050 0.904  -5.615 -2.089 1.849  -0.373 H2  TFW 19 
TFW HA  H4  H 0 1 N N N Y N N 129.801 2.481  -6.659 -2.881 -0.869 -1.193 HA  TFW 20 
TFW HB3 H6  H 0 1 N N N N N N 131.446 2.804  -8.614 -2.084 0.307  1.507  HB3 TFW 21 
TFW H1  H7  H 0 1 N N N N N N 132.728 2.193  -7.514 -2.781 -1.315 1.278  H1  TFW 22 
TFW HD1 H8  H 0 1 N N N N N N 133.399 3.706  -5.443 -1.193 -3.182 0.294  HD1 TFW 23 
TFW HE1 H9  H 0 1 N N N N N N 132.869 6.156  -4.781 1.304  -3.298 -0.197 HE1 TFW 24 
TFW HE3 H10 H 0 1 N N N N N N 129.576 4.610  -8.717 -0.048 1.779  0.684  HE3 TFW 25 
TFW OXT O2  O 0 1 N Y N Y N Y 129.050 0.482  -7.882 -5.242 -0.550 -0.025 OXT TFW 26 
TFW HXT H3  H 0 1 N Y N Y N Y 128.920 -0.351 -8.320 -6.131 -0.228 0.174  HXT TFW 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 
TFW FAE CZ3 SING N N 1  
TFW CZ3 CE3 DOUB Y N 2  
TFW CZ3 CH2 SING Y N 3  
TFW CE3 CD2 SING Y N 4  
TFW O   C   DOUB N N 5  
TFW CB  CG  SING N N 6  
TFW CB  CA  SING N N 7  
TFW C   CA  SING N N 8  
TFW CH2 FAD SING N N 9  
TFW CH2 CZ2 DOUB Y N 10 
TFW CD2 CG  SING Y N 11 
TFW CD2 CE2 DOUB Y N 12 
TFW CG  CD1 DOUB Y N 13 
TFW CA  N   SING N N 14 
TFW CZ2 CE2 SING Y N 15 
TFW CZ2 FAC SING N N 16 
TFW CE2 NE1 SING Y N 17 
TFW CD1 NE1 SING Y N 18 
TFW N   H   SING N N 19 
TFW N   H2  SING N N 20 
TFW CA  HA  SING N N 21 
TFW CB  HB3 SING N N 22 
TFW CB  H1  SING N N 23 
TFW CD1 HD1 SING N N 24 
TFW NE1 HE1 SING N N 25 
TFW CE3 HE3 SING N N 26 
TFW C   OXT SING N N 27 
TFW OXT HXT 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 
TFW InChI            InChI                1.06  "InChI=1S/C11H9F3N2O2/c12-6-2-5-4(1-7(15)11(17)18)3-16-10(5)9(14)8(6)13/h2-3,7,16H,1,15H2,(H,17,18)/t7-/m0/s1" 
TFW InChIKey         InChI                1.06  HXKYSCPIZTWTQH-ZETCQYMHSA-N                                                                                    
TFW SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1c[nH]c2c(F)c(F)c(F)cc12)C(O)=O"                                                                    
TFW SMILES           CACTVS               3.385 "N[CH](Cc1c[nH]c2c(F)c(F)c(F)cc12)C(O)=O"                                                                      
TFW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c(c[nH]c2c(c(c1F)F)F)C[C@@H](C(=O)O)N"                                                                    
TFW SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c(c[nH]c2c(c(c1F)F)F)CC(C(=O)O)N"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           TFW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-[5,6,7-tris(fluoranyl)-1~{H}-indol-3-yl]propanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      TFW 
_pdbx_chem_comp_synonyms.name         "(2S)-2-azanyl-3-[5,6,7-tris(fluoranyl)-1H-indol-3-yl]propanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TFW "Create component"  2022-02-10 PDBE 
TFW "Modify descriptor" 2022-08-22 RCSB 
TFW "Initial release"   2022-11-23 RCSB 
TFW "Modify backbone"   2023-11-03 PDBE 
# 
