data_P4E # _chem_comp.id P4E _chem_comp.name "(2S,4E)-2-amino-5-phenylpent-4-enoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-13 _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 191.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P4E _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 3U51 _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 P4E C01 C01 C 0 1 Y N N N N N 0.143 49.946 -25.105 4.851 0.363 0.347 C01 P4E 1 P4E C02 C02 C 0 1 Y N N N N N -0.054 50.383 -23.785 4.530 -0.894 -0.132 C02 P4E 2 P4E C03 C03 C 0 1 Y N N N N N -0.811 51.536 -23.529 3.223 -1.202 -0.450 C03 P4E 3 P4E C04 C04 C 0 1 Y N N N N N -1.369 52.255 -24.595 2.224 -0.242 -0.286 C04 P4E 4 P4E C05 C05 C 0 1 Y N N N N N -1.172 51.817 -25.912 2.554 1.025 0.199 C05 P4E 5 P4E C06 C06 C 0 1 Y N N N N N -0.415 50.659 -26.164 3.864 1.318 0.518 C06 P4E 6 P4E C07 C07 C 0 1 N N N N N N -2.189 53.505 -24.327 0.822 -0.564 -0.625 C07 P4E 7 P4E C08 C08 C 0 1 N N N N N N -3.581 53.433 -24.395 -0.125 0.350 -0.468 C08 P4E 8 P4E C09 C09 C 0 1 N N N N N N -4.455 54.305 -23.493 -1.555 0.021 -0.814 C09 P4E 9 P4E CA C10 C 0 1 N N S Y N N -5.640 53.440 -23.061 -2.448 0.296 0.397 C10 P4E 10 P4E C C11 C 0 1 N N N Y N Y -7.019 54.109 -23.134 -3.891 0.085 0.015 C11 P4E 11 P4E O O12 O 0 1 N N N Y N Y -7.702 53.959 -24.143 -4.449 -0.945 0.308 O12 P4E 12 P4E N N32 N 0 1 N N N Y Y N -5.648 52.262 -23.919 -2.092 -0.621 1.487 N32 P4E 13 P4E H01 H01 H 0 1 N N N N N N 0.726 49.058 -25.299 5.875 0.599 0.595 H01 P4E 14 P4E H02 H02 H 0 1 N N N N N N 0.379 49.830 -22.965 5.304 -1.636 -0.259 H02 P4E 15 P4E H03 H03 H 0 1 N N N N N N -0.963 51.869 -22.513 2.974 -2.183 -0.825 H03 P4E 16 P4E H05 H05 H 0 1 N N N N N N -1.602 52.370 -26.734 1.785 1.772 0.327 H05 P4E 17 P4E H06 H06 H 0 1 N N N N N N -0.266 50.322 -27.179 4.121 2.297 0.893 H06 P4E 18 P4E H109 H109 H 0 0 N N N N N N -3.885 54.641 -22.614 -1.878 0.639 -1.652 H109 P4E 19 P4E H209 H209 H 0 0 N N N N N N -4.807 55.192 -24.041 -1.629 -1.031 -1.089 H209 P4E 20 P4E HA H10 H 0 1 N N N Y N N -5.490 53.216 -21.995 -2.307 1.326 0.726 H10 P4E 21 P4E H HN32 H 0 0 N N N Y Y N -6.413 51.670 -23.665 -2.623 -0.417 2.320 HN32 P4E 22 P4E H107 H107 H 0 0 N N N N N N -1.701 54.438 -24.087 0.569 -1.545 -1.001 H107 P4E 23 P4E H108 H108 H 0 0 N N N N N N -4.047 52.753 -25.093 0.128 1.331 -0.093 H108 P4E 24 P4E OXT OXT O 0 1 N Y N Y N Y ? ? ? -4.556 1.043 -0.651 OXT P4E 25 P4E HXT HXT H 0 1 N Y N Y N Y ? ? ? -5.479 0.861 -0.874 HXT P4E 26 P4E H2 H2 H 0 1 N Y N Y Y N -5.748 52.545 -24.873 -2.214 -1.582 1.206 H2 P4E 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 P4E C01 C02 DOUB Y N 1 P4E C01 H01 SING N N 2 P4E C02 C03 SING Y N 3 P4E C02 H02 SING N N 4 P4E C03 H03 SING N N 5 P4E C04 C07 SING N N 6 P4E C04 C03 DOUB Y N 7 P4E C05 C04 SING Y N 8 P4E C05 H05 SING N N 9 P4E C06 C05 DOUB Y N 10 P4E C06 C01 SING Y N 11 P4E C06 H06 SING N N 12 P4E C08 C07 DOUB N E 13 P4E C08 C09 SING N N 14 P4E C09 CA SING N N 15 P4E C09 H109 SING N N 16 P4E C09 H209 SING N N 17 P4E CA HA SING N N 18 P4E C CA SING N N 19 P4E O C DOUB N N 20 P4E N CA SING N N 21 P4E N H SING N N 22 P4E C07 H107 SING N N 23 P4E C08 H108 SING N N 24 P4E C OXT SING N N 25 P4E OXT HXT SING N N 26 P4E N H2 SING N N 27 # 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 P4E SMILES ACDLabs 12.01 "O=C(O)C(N)C/C=C/c1ccccc1" P4E InChI InChI 1.03 "InChI=1S/C11H13NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-7,10H,8,12H2,(H,13,14)/b7-4+/t10-/m0/s1" P4E InChIKey InChI 1.03 MCGSKGBMVBECNS-QBBOHKLWSA-N P4E SMILES_CANONICAL CACTVS 3.370 "N[C@@H](C\C=C\c1ccccc1)C(O)=O" P4E SMILES CACTVS 3.370 "N[CH](CC=Cc1ccccc1)C(O)=O" P4E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C=CC[C@@H](C(=O)O)N" P4E SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C=CCC(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 P4E "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,4E)-2-amino-5-phenylpent-4-enoic acid" P4E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-5-phenyl-pent-4-enoic 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 P4E "Create component" 2011-10-13 RCSB P4E "Other modification" 2011-10-27 RCSB P4E "Modify backbone" 2023-11-03 PDBE #