data_4FW # _chem_comp.id 4FW _chem_comp.name 4-FLUOROTRYPTOPHANE _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 2003-12-16 _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 4FW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 4FW N N N 0 1 N N N Y Y N 27.775 22.450 36.643 -1.972 4.066 5.988 N 4FW 1 4FW CA CA C 0 1 N N S Y N N 28.244 22.494 35.269 -1.276 2.864 5.603 CA 4FW 2 4FW CB CB C 0 1 N N N N N N 27.069 22.735 34.339 -2.149 1.616 5.876 CB 4FW 3 4FW CG CG C 0 1 Y N N N N N 26.321 21.504 33.994 -1.381 0.363 6.020 CG 4FW 4 4FW CD2 CD2 C 0 1 Y N N N N N 26.749 20.483 33.086 -0.849 -0.173 7.227 CD2 4FW 5 4FW CE2 CE2 C 0 1 Y N N N N N 25.684 19.572 32.950 -0.201 -1.365 6.895 CE2 4FW 6 4FW CE3 CE3 C 0 1 Y N N N N N 27.940 20.242 32.381 -0.858 0.243 8.573 CE3 4FW 7 4FW CD1 CD1 C 0 1 Y N N N N N 25.053 21.177 34.369 -1.050 -0.498 4.999 CD1 4FW 8 4FW NE1 NE1 N 0 1 Y N N N N N 24.658 20.022 33.740 -0.339 -1.537 5.536 NE1 4FW 9 4FW CZ2 CZ2 C 0 1 Y N N N N N 25.763 18.446 32.124 0.443 -2.164 7.847 CZ2 4FW 10 4FW CZ3 CZ3 C 0 1 Y N N N N N 28.017 19.128 31.560 -0.218 -0.547 9.535 CZ3 4FW 11 4FW F F F 0 1 N N N N N N 28.982 21.064 32.475 -1.465 1.379 8.941 F 4FW 12 4FW CH2 CH2 C 0 1 Y N N N N N 26.931 18.239 31.440 0.421 -1.732 9.176 CH2 4FW 13 4FW C C C 0 1 N N N Y N Y 29.320 23.558 35.035 -0.845 2.921 4.145 C 4FW 14 4FW O O O 0 1 N N N Y N Y 30.348 23.283 34.421 -1.509 3.475 3.275 O 4FW 15 4FW OXT OXT O 0 1 N Y N Y N Y ? ? ? 0.338 2.319 3.877 OXT 4FW 16 4FW H 1HN H 0 1 N N N Y Y N 27.213 23.256 36.829 -2.270 4.707 5.272 H 4FW 17 4FW H2 2HN H 0 1 N Y N Y Y N 28.559 22.440 37.263 -1.969 4.344 6.955 H2 4FW 18 4FW HA HA H 0 1 N N N Y N N 28.710 21.521 35.056 -0.361 2.835 6.205 HA 4FW 19 4FW HB2 1HB H 0 1 N N N N N N 27.476 23.140 33.401 -2.751 1.791 6.791 HB2 4FW 20 4FW HB3 2HB H 0 1 N N N N N N 26.375 23.428 34.838 -2.910 1.533 5.072 HB3 4FW 21 4FW HD1 HD1 H 0 1 N N N N N N 24.447 21.744 35.060 -1.257 -0.466 3.938 HD1 4FW 22 4FW HE1 HNE H 0 1 N N N N N N 23.766 19.581 33.842 0.032 -2.317 5.012 HE1 4FW 23 4FW HZ2 HZ2 H 0 1 N N N N N N 24.931 17.763 32.029 0.941 -3.087 7.568 HZ2 4FW 24 4FW HZ3 HZ3 H 0 1 N N N N N N 28.923 18.939 31.004 -0.221 -0.231 10.575 HZ3 4FW 25 4FW HH2 HH2 H 0 1 N N N N N N 27.021 17.377 30.796 0.912 -2.329 9.940 HH2 4FW 26 4FW HXT HXT H 0 1 N Y N Y N Y 0.668 0.660 -0.145 0.619 2.361 2.939 HXT 4FW 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 4FW N CA SING N N 1 4FW N H SING N N 2 4FW N H2 SING N N 3 4FW CA CB SING N N 4 4FW CA C SING N N 5 4FW CA HA SING N N 6 4FW CB CG SING N N 7 4FW CB HB2 SING N N 8 4FW CB HB3 SING N N 9 4FW CG CD2 SING Y N 10 4FW CG CD1 DOUB Y N 11 4FW CD2 CE2 DOUB Y N 12 4FW CD2 CE3 SING Y N 13 4FW CE2 NE1 SING Y N 14 4FW CE2 CZ2 SING Y N 15 4FW CE3 CZ3 DOUB Y N 16 4FW CE3 F SING N N 17 4FW CD1 NE1 SING Y N 18 4FW CD1 HD1 SING N N 19 4FW NE1 HE1 SING N N 20 4FW CZ2 CH2 DOUB Y N 21 4FW CZ2 HZ2 SING N N 22 4FW CZ3 CH2 SING Y N 23 4FW CZ3 HZ3 SING N N 24 4FW CH2 HH2 SING N N 25 4FW C O DOUB N N 26 4FW C OXT SING N N 27 4FW 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 4FW SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1c(F)cccc1nc2" 4FW SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2cccc(F)c12)C(O)=O" 4FW SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2cccc(F)c12)C(O)=O" 4FW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c1)F)c(c[nH]2)C[C@@H](C(=O)O)N" 4FW SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(c1)F)c(c[nH]2)CC(C(=O)O)N" 4FW InChI InChI 1.03 "InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1" 4FW InChIKey InChI 1.03 DEBQMEYEKKWIKC-QMMMGPOBSA-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 4FW "SYSTEMATIC NAME" ACDLabs 10.04 4-fluoro-L-tryptophan 4FW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-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 4FW "Create component" 2003-12-16 RCSB 4FW "Modify descriptor" 2011-06-04 RCSB 4FW "Modify backbone" 2023-11-03 PDBE #