data_PJE # _chem_comp.id PJE _chem_comp.name "(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-24 _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 198.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PJE _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 2HOB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 PJE CA C19 C 0 1 N N S Y N N 6.432 -20.831 105.577 0.155 -1.128 -0.278 C19 PJE 1 PJE C20 C20 C 0 1 N N N Y N N 6.923 -22.275 105.620 1.247 -0.094 -0.188 C20 PJE 2 PJE C21 C21 C 0 1 N N N Y N N 5.688 -22.809 104.874 2.513 -0.475 -0.034 C21 PJE 3 PJE C C22 C 0 1 N N N Y N Y 6.040 -24.112 104.188 3.578 0.534 0.053 C22 PJE 4 PJE OXT O6 O 0 1 N Y N Y N Y 7.010 -24.850 104.100 4.860 0.148 0.208 O6 PJE 5 PJE C25 C25 C 0 1 N N N N N N 7.898 -20.187 105.108 -0.909 -0.841 0.784 C25 PJE 6 PJE C26 C26 C 0 1 N N S N N N 7.654 -18.731 104.663 -1.593 0.491 0.473 C26 PJE 7 PJE C27 C27 C 0 1 N N N N N N 7.163 -18.559 103.207 -2.672 0.807 1.535 C27 PJE 8 PJE C28 C28 C 0 1 N N N N N N 7.774 -17.240 102.689 -3.944 0.235 0.872 C28 PJE 9 PJE N6 N6 N 0 1 N N N N N N 8.898 -17.044 103.595 -3.679 0.262 -0.571 N6 PJE 10 PJE C29 C29 C 0 1 N N N N N N 8.863 -17.836 104.686 -2.366 0.399 -0.824 C29 PJE 11 PJE O8 O8 O 0 1 N N N N N N 9.695 -17.767 105.590 -1.873 0.443 -1.931 O8 PJE 12 PJE N N5 N 0 1 N N N Y Y N 5.669 -20.374 106.752 0.725 -2.463 -0.051 N5 PJE 13 PJE O O7 O 0 1 N N N Y N Y 4.826 -24.283 103.647 3.303 1.716 -0.014 O7 PJE 14 PJE HA H1 H 0 1 N N N Y N N 5.776 -20.740 104.698 -0.301 -1.091 -1.267 H1 PJE 15 PJE H15 H2 H 0 1 N N N Y N N 7.807 -22.746 106.023 1.002 0.956 -0.247 H2 PJE 16 PJE H4 H4 H 0 1 N N N Y N N 4.721 -22.329 104.844 2.758 -1.525 0.025 H4 PJE 17 PJE HXT H6 H 0 1 N Y N Y N Y 6.786 -25.606 103.570 5.526 0.848 0.261 H6 PJE 18 PJE H7 H7 H 0 1 N N N N N N 8.312 -20.769 104.272 -1.650 -1.640 0.781 H7 PJE 19 PJE H8 H8 H 0 1 N N N N N N 8.603 -20.207 105.953 -0.437 -0.787 1.765 H8 PJE 20 PJE H9 H9 H 0 1 N N N N N N 6.892 -18.299 105.328 -0.858 1.294 0.423 H9 PJE 21 PJE H10 H10 H 0 1 N N N N N N 6.065 -18.505 103.181 -2.457 0.295 2.473 H10 PJE 22 PJE H11 H11 H 0 1 N N N N N N 7.503 -19.403 102.589 -2.762 1.882 1.692 H11 PJE 23 PJE H12 H12 H 0 1 N N N N N N 8.114 -17.340 101.648 -4.115 -0.789 1.205 H12 PJE 24 PJE H13 H13 H 0 1 N N N N N N 7.054 -16.411 102.762 -4.806 0.859 1.109 H13 PJE 25 PJE H14 H14 H 0 1 N N N N N N 9.628 -16.383 103.424 -4.363 0.189 -1.255 H14 PJE 26 PJE H H15 H 0 1 N N N Y Y N 4.826 -20.907 106.831 1.214 -2.503 0.830 H15 PJE 27 PJE H2 H16 H 0 1 N Y N Y Y N 6.221 -20.499 107.577 0.011 -3.174 -0.101 H16 PJE 28 # 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 PJE C28 C27 SING N N 1 PJE C28 N6 SING N N 2 PJE C27 C26 SING N N 3 PJE N6 C29 SING N N 4 PJE O C DOUB N N 5 PJE OXT C SING N N 6 PJE C C21 SING N N 7 PJE C26 C29 SING N N 8 PJE C26 C25 SING N N 9 PJE C29 O8 DOUB N N 10 PJE C21 C20 DOUB N E 11 PJE C25 CA SING N N 12 PJE CA C20 SING N N 13 PJE CA N SING N N 14 PJE CA HA SING N N 15 PJE C20 H15 SING N N 16 PJE C21 H4 SING N N 17 PJE OXT HXT SING N N 18 PJE C25 H7 SING N N 19 PJE C25 H8 SING N N 20 PJE C26 H9 SING N N 21 PJE C27 H10 SING N N 22 PJE C27 H11 SING N N 23 PJE C28 H12 SING N N 24 PJE C28 H13 SING N N 25 PJE N6 H14 SING N N 26 PJE N H SING N N 27 PJE N H2 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 PJE InChI InChI 1.03 "InChI=1S/C9H14N2O3/c10-7(1-2-8(12)13)5-6-3-4-11-9(6)14/h1-2,6-7H,3-5,10H2,(H,11,14)(H,12,13)/b2-1+/t6-,7+/m0/s1" PJE InChIKey InChI 1.03 DGQBDXFRBIXHDR-FJZRIBRESA-N PJE SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(O)=O" PJE SMILES CACTVS 3.385 "N[CH](C[CH]1CCNC1=O)C=CC(O)=O" PJE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CNC(=O)[C@@H]1C[C@@H](/C=C/C(=O)O)N" PJE SMILES "OpenEye OEToolkits" 1.7.6 "C1CNC(=O)C1CC(C=CC(=O)O)N" # _pdbx_chem_comp_identifier.comp_id PJE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-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 PJE "Create component" 2015-11-24 PDBJ PJE "Initial release" 2015-12-02 RCSB PJE "Modify backbone" 2023-11-03 PDBE #