data_DFF # _chem_comp.id DFF _chem_comp.name 4-benzoyl-D-phenylalanine _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H15 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-24 _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 269.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4LTE _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 DFF CZ CZ C 0 1 Y N N N N N -93.661 -67.091 30.318 -1.114 1.022 0.279 CZ DFF 1 DFF C7 C7 C 0 1 N N N N N N -93.848 -67.231 31.832 -2.565 1.240 0.101 C7 DFF 2 DFF C5 C5 C 0 1 Y N N N N N -92.836 -67.442 34.155 -4.855 0.275 -0.073 C5 DFF 3 DFF CD1 CD1 C 0 1 Y N N N N N -94.261 -65.915 28.303 1.155 1.726 -0.075 CD1 DFF 4 DFF CE1 CE1 C 0 1 Y N N N N N -94.382 -66.080 29.670 -0.197 1.936 -0.245 CE1 DFF 5 DFF C2 C2 C 0 1 Y N N N N N -90.659 -65.850 33.387 -3.800 -2.275 -0.370 C2 DFF 6 DFF C1 C1 C 0 1 Y N N N N N -90.725 -66.356 34.677 -5.170 -2.080 -0.374 C1 DFF 7 DFF O1 O1 O 0 1 N N N N N N -94.933 -67.606 32.254 -3.012 2.370 0.088 O1 DFF 8 DFF O O O 0 1 N N N Y N Y -93.271 -69.182 23.960 5.937 -0.122 -0.679 O DFF 9 DFF C3 C3 C 0 1 Y N N N N N -91.670 -66.123 32.462 -2.948 -1.202 -0.206 C3 DFF 10 DFF C4 C4 C 0 1 Y N N N N N -92.748 -66.925 32.847 -3.471 0.085 -0.062 C4 DFF 11 DFF N N N 0 1 N N N Y Y N -95.538 -67.139 25.128 3.494 0.331 -1.620 N DFF 12 DFF C6 C6 C 0 1 Y N N N N N -91.826 -67.148 35.067 -5.695 -0.808 -0.227 C6 DFF 13 DFF CG CG C 0 1 Y N N N N N -93.422 -66.745 27.567 1.604 0.612 0.613 CG DFF 14 DFF CD2 CD2 C 0 1 Y N N N N N -92.714 -67.768 28.189 0.702 -0.294 1.140 CD2 DFF 15 DFF CE2 CE2 C 0 1 Y N N N N N -92.843 -67.931 29.579 -0.654 -0.097 0.977 CE2 DFF 16 DFF CB CB C 0 1 N N N N N N -93.329 -66.523 26.069 3.084 0.389 0.794 CB DFF 17 DFF CA CA C 0 1 N N R Y N N -94.211 -67.583 25.462 3.622 -0.439 -0.375 CA DFF 18 DFF C C C 0 1 N N N Y N Y -93.448 -68.012 24.232 5.073 -0.766 -0.133 C DFF 19 DFF H1 H1 H 0 1 N N N N N N -93.675 -68.057 34.446 -5.266 1.267 0.042 H1 DFF 20 DFF H12 H2 H 0 1 N N N N N N -94.821 -65.138 27.804 1.865 2.432 -0.479 H2 DFF 21 DFF H3 H3 H 0 1 N N N N N N -95.032 -65.430 30.238 -0.547 2.805 -0.782 H3 DFF 22 DFF H5 H5 H 0 1 N N N N N N -89.818 -65.239 33.095 -3.397 -3.270 -0.486 H5 DFF 23 DFF H6 H6 H 0 1 N N N N N N -89.935 -66.144 35.382 -5.832 -2.923 -0.503 H6 DFF 24 DFF H8 H8 H 0 1 N N N N N N -91.619 -65.719 31.462 -1.879 -1.356 -0.198 H8 DFF 25 DFF H H9 H 0 1 N N N Y Y N -96.017 -66.862 25.961 2.525 0.507 -1.838 H9 DFF 26 DFF H10 H10 H 0 1 N N N N N N -91.885 -67.527 36.076 -6.765 -0.663 -0.231 H10 DFF 27 DFF H13 H13 H 0 1 N N N N N N -92.077 -68.425 27.615 1.059 -1.162 1.675 H13 DFF 28 DFF H14 H14 H 0 1 N N N N N N -92.299 -68.720 30.077 -1.357 -0.805 1.389 H14 DFF 29 DFF H15 H15 H 0 1 N N N N N N -92.291 -66.640 25.725 3.595 1.351 0.823 H15 DFF 30 DFF H16 H16 H 0 1 N N N N N N -93.692 -65.519 25.804 3.259 -0.145 1.728 H16 DFF 31 DFF HA H17 H 0 1 N N N Y N N -94.269 -68.434 26.156 3.050 -1.363 -0.459 H17 DFF 32 DFF OXT OXT O 0 1 N Y N Y N Y ? ? ? 5.405 -1.773 0.690 OXT DFF 33 DFF HXT HXT H 0 1 N Y N Y N Y ? ? ? 6.349 -1.946 0.814 HXT DFF 34 DFF H2 H4 H 0 1 N Y N Y Y N -95.481 -66.361 24.502 4.016 1.193 -1.567 H4 DFF 35 # 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 DFF O C DOUB N N 1 DFF C CA SING N N 2 DFF N CA SING N N 3 DFF CA CB SING N N 4 DFF CB CG SING N N 5 DFF CG CD2 DOUB Y N 6 DFF CG CD1 SING Y N 7 DFF CD2 CE2 SING Y N 8 DFF CD1 CE1 DOUB Y N 9 DFF CE2 CZ DOUB Y N 10 DFF CE1 CZ SING Y N 11 DFF CZ C7 SING N N 12 DFF C7 O1 DOUB N N 13 DFF C7 C4 SING N N 14 DFF C3 C4 DOUB Y N 15 DFF C3 C2 SING Y N 16 DFF C4 C5 SING Y N 17 DFF C2 C1 DOUB Y N 18 DFF C5 C6 DOUB Y N 19 DFF C1 C6 SING Y N 20 DFF C5 H1 SING N N 21 DFF CD1 H12 SING N N 22 DFF CE1 H3 SING N N 23 DFF C2 H5 SING N N 24 DFF C1 H6 SING N N 25 DFF C3 H8 SING N N 26 DFF N H SING N N 27 DFF C6 H10 SING N N 28 DFF CD2 H13 SING N N 29 DFF CE2 H14 SING N N 30 DFF CB H15 SING N N 31 DFF CB H16 SING N N 32 DFF CA HA SING N N 33 DFF C OXT SING N N 34 DFF OXT HXT SING N N 35 DFF N H2 SING N N 36 # 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 DFF SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1ccc(cc1)C(=O)c2ccccc2" DFF InChI InChI 1.03 "InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m1/s1" DFF InChIKey InChI 1.03 TVIDEEHSOPHZBR-CQSZACIVSA-N DFF SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O" DFF SMILES CACTVS 3.385 "N[CH](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O" DFF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)c2ccc(cc2)C[C@H](C(=O)O)N" DFF SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)c2ccc(cc2)CC(C(=O)O)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 DFF "SYSTEMATIC NAME" ACDLabs 12.01 4-benzoyl-D-phenylalanine DFF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-2-azanyl-3-[4-(phenylcarbonyl)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 DFF "Create component" 2013-12-24 RCSB DFF "Other modification" 2014-05-19 RCSB DFF "Initial release" 2014-05-21 RCSB DFF "Modify backbone" 2023-11-03 PDBE #