data_TDF # _chem_comp.id TDF _chem_comp.name "4-(trifluoromethyl)-D-phenylalanine" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H10 F3 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-15 _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 233.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TDF _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 3TPX _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 TDF C C C 0 1 N N N Y N Y 27.748 -43.214 -2.676 -4.363 0.132 -0.189 C TDF 1 TDF N N N 0 1 N N N Y Y N 30.125 -43.773 -2.309 -2.625 -1.443 -0.827 N TDF 2 TDF O O O 0 1 N N N Y N Y 26.901 -42.433 -2.258 -5.067 -0.828 0.017 O TDF 3 TDF CA CA C 0 1 N N R Y N N 28.773 -43.753 -1.656 -2.886 -0.055 -0.424 CA TDF 4 TDF CB CB C 0 1 N N N N N N 28.464 -45.185 -1.240 -2.121 0.254 0.864 CB TDF 5 TDF CG CG C 0 1 Y N N N N N 27.136 -45.384 -0.485 -0.640 0.188 0.598 CG TDF 6 TDF CZ CZ C 0 1 Y N N N N N 24.717 -45.859 0.870 2.079 0.066 0.108 CZ TDF 7 TDF C13 C13 C 0 1 N N N N N N 23.477 -46.070 1.648 3.560 -0.000 -0.159 C13 TDF 8 TDF F19 F19 F 0 1 N N N N N N 23.675 -46.870 2.709 4.260 0.283 1.020 F19 TDF 9 TDF F20 F20 F 0 1 N N N N N N 23.029 -44.981 2.152 3.897 -1.283 -0.604 F20 TDF 10 TDF F21 F21 F 0 1 N N N N N N 22.508 -46.701 0.942 3.900 0.938 -1.139 F21 TDF 11 TDF CD1 CD1 C 0 1 Y N N N N N 26.153 -46.222 -1.084 0.042 1.321 0.195 CD1 TDF 12 TDF CD2 CD2 C 0 1 Y N N N N N 26.939 -44.798 0.758 0.039 -1.005 0.761 CD2 TDF 13 TDF CE1 CE1 C 0 1 Y N N N N N 24.920 -46.452 -0.409 1.401 1.261 -0.050 CE1 TDF 14 TDF CE2 CE2 C 0 1 Y N N N N N 25.733 -45.014 1.471 1.398 -1.066 0.516 CE2 TDF 15 TDF OXT OXT O 0 1 N Y N Y N Y 27.785 -43.609 -4.050 -4.896 1.363 -0.213 OXT TDF 16 TDF H HN H 0 1 N N N Y Y N 30.803 -44.120 -1.661 -1.651 -1.577 -1.054 HN TDF 17 TDF H2 HNA H 0 1 N Y N Y Y N 30.098 -44.367 -3.113 -2.923 -2.089 -0.112 HNA TDF 18 TDF HA HA H 0 1 N N N Y N N 28.737 -43.102 -0.770 -2.556 0.621 -1.213 HA TDF 19 TDF HB HB H 0 1 N N N N N N 28.419 -45.793 -2.155 -2.383 1.253 1.212 HB TDF 20 TDF HBA HBA H 0 1 N N N N N N 29.275 -45.519 -0.577 -2.386 -0.477 1.628 HBA TDF 21 TDF HD1 HD1 H 0 1 N N N N N N 26.341 -46.680 -2.044 -0.488 2.254 0.072 HD1 TDF 22 TDF HD2 HD2 H 0 1 N N N N N N 27.710 -44.173 1.185 -0.492 -1.890 1.079 HD2 TDF 23 TDF HE1 HE1 H 0 1 N N N N N N 24.153 -47.065 -0.859 1.932 2.145 -0.368 HE1 TDF 24 TDF HE2 HE2 H 0 1 N N N N N N 25.574 -44.561 2.438 1.928 -1.999 0.639 HE2 TDF 25 TDF HXT HXT H 0 1 N Y N Y N Y 27.082 -43.179 -4.523 -5.849 1.432 -0.061 HXT TDF 26 # 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 TDF C O DOUB N N 1 TDF C CA SING N N 2 TDF C OXT SING N N 3 TDF N CA SING N N 4 TDF N H SING N N 5 TDF N H2 SING N N 6 TDF CA CB SING N N 7 TDF CA HA SING N N 8 TDF CB CG SING N N 9 TDF CB HB SING N N 10 TDF CB HBA SING N N 11 TDF CG CD1 DOUB Y N 12 TDF CG CD2 SING Y N 13 TDF CZ C13 SING N N 14 TDF CZ CE1 DOUB Y N 15 TDF CZ CE2 SING Y N 16 TDF C13 F19 SING N N 17 TDF C13 F20 SING N N 18 TDF C13 F21 SING N N 19 TDF CD1 CE1 SING Y N 20 TDF CD1 HD1 SING N N 21 TDF CD2 CE2 DOUB Y N 22 TDF CD2 HD2 SING N N 23 TDF CE1 HE1 SING N N 24 TDF CE2 HE2 SING N N 25 TDF OXT HXT SING N N 26 # 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 TDF SMILES ACDLabs 12.01 "FC(F)(F)c1ccc(cc1)CC(C(=O)O)N" TDF InChI InChI 1.03 "InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m1/s1" TDF InChIKey InChI 1.03 CRFFPDBJLGAGQL-MRVPVSSYSA-N TDF SMILES_CANONICAL CACTVS 3.370 "N[C@H](Cc1ccc(cc1)C(F)(F)F)C(O)=O" TDF SMILES CACTVS 3.370 "N[CH](Cc1ccc(cc1)C(F)(F)F)C(O)=O" TDF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1C[C@H](C(=O)O)N)C(F)(F)F" TDF SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1CC(C(=O)O)N)C(F)(F)F" # 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 TDF "SYSTEMATIC NAME" ACDLabs 12.01 "4-(trifluoromethyl)-D-phenylalanine" TDF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-2-azanyl-3-[4-(trifluoromethyl)phenyl]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 TDF "Create component" 2011-09-15 RCSB TDF "Modify backbone" 2023-11-03 PDBE #