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 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 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.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 FT6 N N N 0 1 N N N Y Y 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 Y N N 17.110 -22.530 -2.923 -1.274 2.863 5.601 CA FT6 2 FT6 C C C 0 1 N N N Y N Y 17.855 -21.186 -2.883 -0.843 2.919 4.143 C FT6 3 FT6 OXT OXT O 0 1 N Y N Y N Y 17.223 -20.145 -2.729 0.340 2.315 3.875 OXT FT6 4 FT6 CB CB C 0 1 N N N 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 N 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 N 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 N 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 N 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 N 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 N 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 N 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 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 N 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 N 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 Y N Y 19.087 -21.127 -2.987 -1.506 3.472 3.272 O FT6 16 FT6 H 1HN H 0 1 N N N Y Y 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 Y 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 Y 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 Y N Y 17.823 -19.409 -2.713 0.620 2.356 2.937 HXT FT6 20 FT6 HB2 1HB H 0 1 N N N 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 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 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 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 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 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 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 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" FT6 InChI InChI 1.03 "InChI=1S/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" FT6 InChIKey InChI 1.03 YMEXGEAJNZRQEH-VIFPVBQESA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FT6 "Create component" 2006-11-20 EBI FT6 "Modify descriptor" 2011-06-04 RCSB FT6 "Modify synonyms" 2021-03-01 PDBE FT6 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FT6 _pdbx_chem_comp_synonyms.name "(S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)PROPANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #