data_PME # _chem_comp.id PME _chem_comp.name "N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1-METHYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ASPARTAME _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 294.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PME _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A8J _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.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 PME N1 N1 N 0 1 N N N 24.048 -28.881 81.142 -1.874 1.517 -2.222 N1 PME 1 PME C2 C2 C 0 1 N N S 25.205 -28.056 80.699 -1.005 0.390 -1.858 C2 PME 2 PME C3 C3 C 0 1 N N N 24.740 -26.631 80.388 -0.171 -0.023 -3.072 C3 PME 3 PME C4 C4 C 0 1 N N N 25.417 -26.030 79.144 -1.088 -0.438 -4.193 C4 PME 4 PME O5 O5 O 0 1 N N N 25.833 -26.782 78.224 -2.286 -0.406 -4.037 O5 PME 5 PME O6 O6 O 0 1 N N N 25.522 -24.783 79.091 -0.575 -0.843 -5.365 O6 PME 6 PME C7 C7 C 0 1 N N N 26.201 -28.061 81.849 -0.087 0.806 -0.736 C7 PME 7 PME O8 O8 O 0 1 N N N 26.373 -27.070 82.552 0.262 1.963 -0.636 O8 PME 8 PME N9 N9 N 0 1 N N N 26.865 -29.198 82.010 0.343 -0.108 0.154 N9 PME 9 PME C10 C10 C 0 1 N N S 27.817 -29.400 83.087 1.235 0.295 1.244 C10 PME 10 PME C11 C11 C 0 1 N N N 28.967 -28.389 83.036 0.997 -0.604 2.458 C11 PME 11 PME C12 C12 C 0 1 Y N N 29.880 -28.443 84.249 -0.435 -0.473 2.906 C12 PME 12 PME C13 C13 C 0 1 Y N N 30.781 -27.413 84.500 -1.402 -1.312 2.385 C13 PME 13 PME C14 C14 C 0 1 Y N N 31.614 -27.450 85.637 -2.717 -1.192 2.796 C14 PME 14 PME C15 C15 C 0 1 Y N N 31.541 -28.537 86.531 -3.064 -0.233 3.729 C15 PME 15 PME C16 C16 C 0 1 Y N N 30.643 -29.573 86.284 -2.097 0.604 4.252 C16 PME 16 PME C17 C17 C 0 1 Y N N 29.825 -29.522 85.151 -0.782 0.481 3.844 C17 PME 17 PME C18 C18 C 0 1 N N N 27.070 -29.260 84.418 2.668 0.164 0.795 C18 PME 18 PME O19 O19 O 0 1 N N N 26.606 -30.294 84.950 3.513 0.897 1.251 O19 PME 19 PME O20 O20 O 0 1 N N N 26.897 -27.926 85.116 3.005 -0.766 -0.110 O20 PME 20 PME C21 C21 C 0 1 N N N 27.225 -28.159 86.521 4.386 -0.892 -0.542 C21 PME 21 PME HN11 1HN1 H 0 0 N N N 24.357 -29.830 81.349 -2.394 1.230 -3.038 HN11 PME 22 PME HN12 2HN1 H 0 0 N N N 23.285 -28.866 80.464 -1.268 2.269 -2.514 HN12 PME 23 PME H2 H2 H 0 1 N N N 25.670 -28.463 79.771 -1.617 -0.450 -1.533 H2 PME 24 PME H31 1H3 H 0 1 N N N 23.629 -26.587 80.295 0.441 0.818 -3.396 H31 PME 25 PME H32 2H3 H 0 1 N N N 24.876 -25.967 81.273 0.473 -0.859 -2.802 H32 PME 26 PME HO6 HO6 H 0 1 N N N 25.940 -24.411 78.322 -1.163 -1.110 -6.085 HO6 PME 27 PME HN9 HN9 H 0 1 N N N 26.645 -29.909 81.312 0.064 -1.033 0.074 HN9 PME 28 PME H10 H10 H 0 1 N N N 28.264 -30.415 82.980 1.032 1.331 1.514 H10 PME 29 PME H111 1H11 H 0 0 N N N 29.554 -28.507 82.095 1.199 -1.640 2.187 H111 PME 30 PME H112 2H11 H 0 0 N N N 28.576 -27.355 82.882 1.660 -0.304 3.269 H112 PME 31 PME H13 H13 H 0 1 N N N 30.835 -26.565 83.796 -1.131 -2.061 1.656 H13 PME 32 PME H14 H14 H 0 1 N N N 32.323 -26.627 85.827 -3.472 -1.847 2.388 H14 PME 33 PME H15 H15 H 0 1 N N N 32.186 -28.576 87.424 -4.091 -0.139 4.050 H15 PME 34 PME H16 H16 H 0 1 N N N 30.580 -30.426 86.979 -2.368 1.354 4.981 H16 PME 35 PME H17 H17 H 0 1 N N N 29.121 -30.350 84.964 -0.026 1.136 4.252 H17 PME 36 PME H211 1H21 H 0 0 N N N 27.097 -27.177 87.034 4.465 -1.696 -1.274 H211 PME 37 PME H212 2H21 H 0 0 N N N 26.633 -28.983 86.984 4.712 0.044 -0.993 H212 PME 38 PME H213 3H21 H 0 0 N N N 28.232 -28.612 86.672 5.016 -1.121 0.317 H213 PME 39 # # 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 PME N1 C2 SING N N 1 PME N1 HN11 SING N N 2 PME N1 HN12 SING N N 3 PME C2 C3 SING N N 4 PME C2 C7 SING N N 5 PME C2 H2 SING N N 6 PME C3 C4 SING N N 7 PME C3 H31 SING N N 8 PME C3 H32 SING N N 9 PME C4 O5 DOUB N N 10 PME C4 O6 SING N N 11 PME O6 HO6 SING N N 12 PME C7 O8 DOUB N N 13 PME C7 N9 SING N N 14 PME N9 C10 SING N N 15 PME N9 HN9 SING N N 16 PME C10 C11 SING N N 17 PME C10 C18 SING N N 18 PME C10 H10 SING N N 19 PME C11 C12 SING N N 20 PME C11 H111 SING N N 21 PME C11 H112 SING N N 22 PME C12 C13 DOUB Y N 23 PME C12 C17 SING Y N 24 PME C13 C14 SING Y N 25 PME C13 H13 SING N N 26 PME C14 C15 DOUB Y N 27 PME C14 H14 SING N N 28 PME C15 C16 SING Y N 29 PME C15 H15 SING N N 30 PME C16 C17 DOUB Y N 31 PME C16 H16 SING N N 32 PME C17 H17 SING N N 33 PME C18 O19 DOUB N N 34 PME C18 O20 SING N N 35 PME O20 C21 SING N N 36 PME C21 H211 SING N N 37 PME C21 H212 SING N N 38 PME C21 H213 SING N N 39 # # 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 PME SMILES ACDLabs 10.04 "O=C(O)CC(N)C(=O)NC(C(=O)OC)Cc1ccccc1" PME SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O" PME SMILES CACTVS 3.341 "COC(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)CC(O)=O" PME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N" PME SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)N" PME InChI InChI 1.03 "InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1" PME InChIKey InChI 1.03 IAOZJIPTCAWIRG-QWRGUYRKSA-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 PME "SYSTEMATIC NAME" ACDLabs 10.04 "methyl L-alpha-aspartyl-L-phenylalaninate" PME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenyl-propan-2-yl]amino]-4-oxo-butanoic 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 PME "Create component" 1999-07-08 RCSB PME "Modify descriptor" 2011-06-04 RCSB PME "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PME _pdbx_chem_comp_synonyms.name ASPARTAME _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##