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 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 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 # 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 #