data_PJL # _chem_comp.id PJL _chem_comp.name "(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-30 _chem_comp.pdbx_modified_date 2017-07-14 _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 157.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PJL _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 5O4J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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.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 PJL O14 O1 O 0 1 N N N -65.466 -43.033 172.235 -2.932 -1.019 -0.745 O14 PJL 1 PJL C12 C1 C 0 1 N N N -66.299 -43.323 173.148 -3.227 0.016 -0.197 C12 PJL 2 PJL O13 O2 O 0 1 N N N -66.306 -44.401 173.774 -4.467 0.514 -0.326 O13 PJL 3 PJL C10 C2 C 0 1 N N N -67.392 -42.368 173.578 -2.206 0.745 0.637 C10 PJL 4 PJL C4 C3 C 0 1 N N N -67.956 -41.557 172.442 -0.908 -0.021 0.625 C4 PJL 5 PJL N5 N1 N 0 1 N N N -67.406 -40.492 172.053 0.186 0.566 0.258 N5 PJL 6 PJL C6 C4 C 0 1 N N N -67.889 -39.727 171.054 1.347 -0.119 0.247 C6 PJL 7 PJL O8 O3 O 0 1 N N N -67.683 -38.523 171.028 1.366 -1.290 0.583 O8 PJL 8 PJL C7 C5 C 0 1 N N N -68.698 -40.306 169.953 2.546 0.523 -0.155 C7 PJL 9 PJL C2 C6 C 0 1 N N N -69.004 -41.600 169.921 3.705 -0.162 -0.166 C2 PJL 10 PJL O1 O4 O 0 1 N N N -69.726 -42.149 168.972 4.844 0.449 -0.549 O1 PJL 11 PJL H1 H1 H 0 1 N N N -65.601 -44.955 173.460 -5.089 0.009 -0.868 H1 PJL 12 PJL H2 H2 H 0 1 N N N -66.977 -41.678 174.327 -2.044 1.741 0.225 H2 PJL 13 PJL H3 H3 H 0 1 N N N -68.208 -42.952 174.029 -2.568 0.831 1.662 H3 PJL 14 PJL H4 H4 H 0 1 N N N -68.854 -41.896 171.948 -0.891 -1.059 0.923 H4 PJL 15 PJL H5 H5 H 0 1 N N N -69.046 -39.662 169.159 2.529 1.561 -0.453 H5 PJL 16 PJL H6 H6 H 0 1 N N N -68.639 -42.232 170.717 3.722 -1.199 0.131 H6 PJL 17 PJL H7 H7 H 0 1 N N N -69.822 -43.078 169.144 5.652 -0.083 -0.540 H7 PJL 18 # 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 PJL O1 C2 SING N N 1 PJL C2 C7 DOUB N E 2 PJL C7 C6 SING N N 3 PJL O8 C6 DOUB N N 4 PJL C6 N5 SING N N 5 PJL N5 C4 DOUB N N 6 PJL O14 C12 DOUB N N 7 PJL C4 C10 SING N N 8 PJL C12 C10 SING N N 9 PJL C12 O13 SING N N 10 PJL O13 H1 SING N N 11 PJL C10 H2 SING N N 12 PJL C10 H3 SING N N 13 PJL C4 H4 SING N N 14 PJL C7 H5 SING N N 15 PJL C2 H6 SING N N 16 PJL O1 H7 SING N N 17 # 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 PJL InChI InChI 1.03 "InChI=1S/C6H7NO4/c8-4-2-5(9)7-3-1-6(10)11/h2-4,8H,1H2,(H,10,11)/b4-2+,7-3+" PJL InChIKey InChI 1.03 FVWUPCWGBLBUEE-JKEDICHKSA-N PJL SMILES_CANONICAL CACTVS 3.385 "O\C=C\C(=O)N=CCC(O)=O" PJL SMILES CACTVS 3.385 "OC=CC(=O)N=CCC(O)=O" PJL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(/C=N/C(=O)/C=C/O)C(=O)O" PJL SMILES "OpenEye OEToolkits" 2.0.6 "C(C=NC(=O)C=CO)C(=O)O" # 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 PJL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic 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 PJL "Create component" 2017-05-30 EBI PJL "Initial release" 2017-07-19 RCSB #