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                    2008-10-14 
_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                        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 InChI            InChI                1.02b InChI=1/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/f/h16-17H 
PME InChIKey         InChI                1.02b IAOZJIPTCAWIRG-VFIKCTIADG                                                                                                                        
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                                                                                                             
# 
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" 
# 
