data_FLT # _chem_comp.id FLT _chem_comp.name "FLUOROMALONYL TYROSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 F N O7" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-25 _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 301.225 _chem_comp.one_letter_code Y _chem_comp.three_letter_code FLT _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 1BZH _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 FLT N N N 0 1 N N N Y Y N -3.378 -4.953 28.946 0.406 1.565 3.263 N FLT 1 FLT CA CA C 0 1 N N S Y N N -2.776 -4.325 27.855 -0.282 0.358 3.738 CA FLT 2 FLT CB CB C 0 1 N N N N N N -1.252 -4.432 27.614 0.489 -0.882 3.285 CB FLT 3 FLT CG CG C 0 1 Y N N N N N -0.878 -3.866 26.235 0.564 -0.905 1.780 CG FLT 4 FLT CD1 CD1 C 0 1 Y N N N N N -0.555 -2.527 26.055 1.621 -0.293 1.131 CD1 FLT 5 FLT CE1 CE1 C 0 1 Y N N N N N -0.225 -2.030 24.783 1.691 -0.313 -0.247 CE1 FLT 6 FLT CD2 CD2 C 0 1 Y N N N N N -0.871 -4.717 25.127 -0.421 -1.543 1.050 CD2 FLT 7 FLT CE2 CE2 C 0 1 Y N N N N N -0.535 -4.240 23.872 -0.358 -1.560 -0.329 CE2 FLT 8 FLT CZ CZ C 0 1 Y N N N N N -0.218 -2.875 23.680 0.700 -0.947 -0.982 CZ FLT 9 FLT OH OH O 0 1 N N N N N N 0.112 -2.468 22.391 0.767 -0.968 -2.339 OH FLT 10 FLT C1 C1 C 0 1 N N N N N N 0.801 -1.261 22.144 0.144 0.231 -2.802 C1 FLT 11 FLT C2 C2 C 0 1 N N N N N N 2.187 -1.149 22.724 0.303 0.335 -4.297 C2 FLT 12 FLT F1 F1 F 0 1 N N N N N N 0.032 -0.201 22.488 0.748 1.336 -2.191 F1 FLT 13 FLT O1 O1 O 0 1 N N N N N N 1.125 -0.187 20.063 -2.123 -0.723 -3.000 O1 FLT 14 FLT O2 O2 O 0 1 N N N N N N 1.251 -2.491 20.266 -1.774 1.015 -1.681 O2 FLT 15 FLT O3 O3 O 0 1 N N N N N N 2.452 -0.022 23.384 -0.207 1.388 -4.955 O3 FLT 16 FLT O4 O4 O 0 1 N N N N N N 3.066 -1.971 22.542 0.889 -0.529 -4.904 O4 FLT 17 FLT C3 C3 C 0 1 N N N N N N 1.061 -1.216 20.646 -1.321 0.203 -2.453 C3 FLT 18 FLT O O O 0 1 N N N Y N Y -3.715 -4.373 25.636 0.506 0.933 5.882 O FLT 19 FLT C C C 0 1 N N N Y N Y -3.328 -4.990 26.590 -0.357 0.381 5.243 C FLT 20 FLT OXT OXT O 0 1 N Y N Y N Y -3.304 -6.431 26.638 -1.383 -0.212 5.874 OXT FLT 21 FLT H H H 0 1 N N N Y Y N -4.383 -4.882 29.104 0.525 1.458 2.267 H FLT 22 FLT H2 H2 H 0 1 N Y N Y Y N -2.901 -4.642 29.792 1.330 1.549 3.669 H2 FLT 23 FLT HA HA1 H 0 1 N N N Y N N -2.993 -3.254 28.079 -1.291 0.329 3.325 HA1 FLT 24 FLT HB2 HB2 H 0 1 N N N N N N -0.669 -3.946 28.431 1.498 -0.853 3.698 HB2 FLT 25 FLT HB3 HB3 H 0 1 N N N N N N -0.885 -5.476 27.744 -0.021 -1.778 3.637 HB3 FLT 26 FLT HD1 HD1 H 0 1 N N N N N N -0.560 -1.853 26.928 2.392 0.200 1.704 HD1 FLT 27 FLT HE1 HE1 H 0 1 N N N N N N 0.031 -0.965 24.649 2.516 0.165 -0.753 HE1 FLT 28 FLT HD2 HD2 H 0 1 N N N N N N -1.134 -5.781 25.244 -1.246 -2.020 1.558 HD2 FLT 29 FLT HE2 HE2 H 0 1 N N N N N N -0.519 -4.947 23.025 -1.131 -2.055 -0.899 HE2 FLT 30 FLT HO11 HO11 H 0 0 N N N N N N 1.287 -0.158 19.127 -3.064 -0.741 -2.776 HO11 FLT 31 FLT HO31 HO31 H 0 0 N N N N N N 3.325 0.048 23.749 -0.105 1.455 -5.914 HO31 FLT 32 FLT HXT HXT H 0 1 N Y N Y N Y -3.646 -6.843 25.853 -1.430 -0.197 6.839 HXT FLT 33 # 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 FLT N CA SING N N 1 FLT N H SING N N 2 FLT N H2 SING N N 3 FLT CA CB SING N N 4 FLT CA C SING N N 5 FLT CA HA SING N N 6 FLT CB CG SING N N 7 FLT CB HB2 SING N N 8 FLT CB HB3 SING N N 9 FLT CG CD1 DOUB Y N 10 FLT CG CD2 SING Y N 11 FLT CD1 CE1 SING Y N 12 FLT CD1 HD1 SING N N 13 FLT CE1 CZ DOUB Y N 14 FLT CE1 HE1 SING N N 15 FLT CD2 CE2 DOUB Y N 16 FLT CD2 HD2 SING N N 17 FLT CE2 CZ SING Y N 18 FLT CE2 HE2 SING N N 19 FLT CZ OH SING N N 20 FLT OH C1 SING N N 21 FLT C1 C2 SING N N 22 FLT C1 F1 SING N N 23 FLT C1 C3 SING N N 24 FLT C2 O3 SING N N 25 FLT C2 O4 DOUB N N 26 FLT O1 C3 SING N N 27 FLT O1 HO11 SING N N 28 FLT O2 C3 DOUB N N 29 FLT O3 HO31 SING N N 30 FLT O C DOUB N N 31 FLT C OXT SING N N 32 FLT OXT HXT SING N N 33 # 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 FLT SMILES ACDLabs 10.04 "FC(Oc1ccc(cc1)CC(C(=O)O)N)(C(=O)O)C(=O)O" FLT SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(OC(F)(C(O)=O)C(O)=O)cc1)C(O)=O" FLT SMILES CACTVS 3.341 "N[CH](Cc1ccc(OC(F)(C(O)=O)C(O)=O)cc1)C(O)=O" FLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)OC(C(=O)O)(C(=O)O)F" FLT SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)OC(C(=O)O)(C(=O)O)F" FLT InChI InChI 1.03 "InChI=1S/C12H12FNO7/c13-12(10(17)18,11(19)20)21-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)(H,17,18)(H,19,20)/t8-/m0/s1" FLT InChIKey InChI 1.03 AXIAXCQZCZMCQW-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 FLT "SYSTEMATIC NAME" ACDLabs 10.04 "{4-[(2S)-2-amino-2-carboxyethyl]phenoxy}(fluoro)propanedioic acid" FLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[4-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]phenoxy]-2-fluoro-propanedioic 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 FLT "Create component" 1999-08-25 RCSB FLT "Modify descriptor" 2011-06-04 RCSB FLT "Modify backbone" 2023-11-03 PDBE #