data_F7W
# 
_chem_comp.id                                    F7W 
_chem_comp.name                                  7-Fluorotryptophan 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-09 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                     F7W 
_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        5O7U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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 
F7W F1  F1  F 0 1 N N N N N N 71.444 22.328 5.239 -4.406 -0.640 0.477  F1  F7W 1  
F7W CZ2 CZ2 C 0 1 Y N N N N N 72.158 21.485 6.006 -3.296 0.060  0.155  CZ2 F7W 2  
F7W CH2 CH2 C 0 1 Y N N N N N 72.923 21.919 7.041 -3.363 1.429  -0.006 CH2 F7W 3  
F7W CZ3 CZ3 C 0 1 Y N N N N N 73.621 20.970 7.817 -2.230 2.159  -0.337 CZ3 F7W 4  
F7W CE3 CE3 C 0 1 Y N N N N N 73.564 19.594 7.567 -1.027 1.533  -0.510 CE3 F7W 5  
F7W CD2 CD2 C 0 1 Y N N N N N 72.777 19.156 6.501 -0.936 0.148  -0.353 CD2 F7W 6  
F7W CE2 CE2 C 0 1 Y N N N N N 72.043 20.095 5.701 -2.079 -0.596 -0.012 CE2 F7W 7  
F7W NE1 NE1 N 0 1 Y N N N N N 71.354 19.430 4.748 -1.692 -1.915 0.082  NE1 F7W 8  
F7W CD1 CD1 C 0 1 Y N N N N N 71.603 18.089 4.880 -0.354 -2.027 -0.181 CD1 F7W 9  
F7W CG  CG  C 0 1 Y N N N N N 72.449 17.851 5.928 0.160  -0.818 -0.461 CG  F7W 10 
F7W CB  CB  C 0 1 N N N N N N 72.955 16.554 6.457 1.594  -0.512 -0.804 CB  F7W 11 
F7W CA  CA  C 0 1 N N S Y N N 74.258 16.055 5.854 2.342  -0.087 0.462  CA  F7W 12 
F7W N   N   N 0 1 N N N Y Y N 75.362 16.940 6.175 1.783  1.177  0.960  N   F7W 13 
F7W C   C   C 0 1 N N N Y N Y 74.116 15.859 4.364 3.803  0.100  0.143  C   F7W 14 
F7W O   O   O 0 1 N N N Y N Y 74.530 16.700 3.551 4.244  1.211  -0.039 O   F7W 15 
F7W H1  H1  H 0 1 N N N N N N 72.996 22.973 7.266 -4.306 1.938  0.127  H1  F7W 16 
F7W H8  H2  H 0 1 N N N N N N 74.226 21.321 8.640 -2.299 3.229  -0.459 H2  F7W 17 
F7W H3  H3  H 0 1 N N N N N N 74.112 18.893 8.180 -0.150 2.108  -0.769 H3  F7W 18 
F7W H4  H4  H 0 1 N N N N N N 70.760 19.847 4.060 -2.279 -2.653 0.309  H4  F7W 19 
F7W H5  H5  H 0 1 N N N N N N 71.187 17.323 4.242 0.204  -2.951 -0.175 H5  F7W 20 
F7W H6  H6  H 0 1 N N N N N N 72.184 15.791 6.273 2.066  -1.401 -1.223 H6  F7W 21 
F7W H7  H7  H 0 1 N N N N N N 73.107 16.668 7.541 1.629  0.296  -1.535 H7  F7W 22 
F7W HA  H8  H 0 1 N N N Y N N 74.468 15.070 6.297 2.233  -0.858 1.224  H8  F7W 23 
F7W H   H9  H 0 1 N N N Y Y N 75.426 17.047 7.167 1.873  1.908  0.270  H9  F7W 24 
F7W H2  H10 H 0 1 N Y N Y Y N 76.214 16.550 5.826 0.821  1.061  1.241  H10 F7W 25 
F7W OXT OXT O 0 1 N Y N Y N Y 73.487 14.740 4.013 4.615  -0.966 0.062  O1  F7W 26 
F7W HXT HXT H 0 1 N Y N Y N Y 73.414 14.701 3.067 5.544  -0.795 -0.145 H11 F7W 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 
F7W O   C   DOUB N N 1  
F7W C   CA  SING N N 2  
F7W NE1 CD1 SING Y N 3  
F7W NE1 CE2 SING Y N 4  
F7W CD1 CG  DOUB Y N 5  
F7W F1  CZ2 SING N N 6  
F7W CE2 CZ2 DOUB Y N 7  
F7W CE2 CD2 SING Y N 8  
F7W CA  N   SING N N 9  
F7W CA  CB  SING N N 10 
F7W CG  CB  SING N N 11 
F7W CG  CD2 SING Y N 12 
F7W CZ2 CH2 SING Y N 13 
F7W CD2 CE3 DOUB Y N 14 
F7W CH2 CZ3 DOUB Y N 15 
F7W CE3 CZ3 SING Y N 16 
F7W CH2 H1  SING N N 17 
F7W CZ3 H8  SING N N 18 
F7W CE3 H3  SING N N 19 
F7W NE1 H4  SING N N 20 
F7W CD1 H5  SING N N 21 
F7W CB  H6  SING N N 22 
F7W CB  H7  SING N N 23 
F7W CA  HA  SING N N 24 
F7W N   H   SING N N 25 
F7W N   H2  SING N N 26 
F7W C   OXT SING N N 27 
F7W 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 
F7W InChI            InChI                1.03  "InChI=1S/C11H11FN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1" 
F7W InChIKey         InChI                1.03  ADMHYWIKJSPIGJ-VIFPVBQESA-N                                                                                
F7W SMILES_CANONICAL CACTVS               3.385 "N[C@@H](Cc1c[nH]c2c(F)cccc12)C(O)=O"                                                                      
F7W SMILES           CACTVS               3.385 "N[CH](Cc1c[nH]c2c(F)cccc12)C(O)=O"                                                                        
F7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c[nH]c2c(c1)F)C[C@@H](C(=O)O)N"                                                                    
F7W SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(c[nH]c2c(c1)F)CC(C(=O)O)N"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           F7W 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-(7-fluoranyl-1~{H}-indol-3-yl)propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F7W "Create component"   2017-06-09 EBI  
F7W "Initial release"    2018-06-06 RCSB 
F7W "Other modification" 2019-04-16 EBI  
F7W "Modify backbone"    2023-11-03 PDBE 
F7W "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            F7W 
_pdbx_chem_comp_pcm.modified_residue_id                TRP 
_pdbx_chem_comp_pcm.type                               Fluorination 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
