data_1PA
# 
_chem_comp.id                                    1PA 
_chem_comp.name                                  "PHENYLMETHYLACETIC ACID ALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        223.225 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     1PA 
_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        1BHF 
_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 
1PA N   N   N 0 1 N N N 26.909 -2.618 -1.795 1.423  0.781  2.679  N   1PA 1  
1PA CA  CA  C 0 1 N N S 26.816 -1.620 -0.732 0.022  0.404  2.909  CA  1PA 2  
1PA CB  CB  C 0 1 N N N 27.302 -0.274 -1.273 -0.358 -0.741 1.969  CB  1PA 3  
1PA CG  CG  C 0 1 Y N N 28.774 -0.282 -1.527 -0.185 -0.296 0.540  CG  1PA 4  
1PA CD1 CD1 C 0 1 Y N N 29.675 -0.288 -0.460 1.025  -0.481 -0.099 CD1 1PA 5  
1PA CE1 CE1 C 0 1 Y N N 31.060 -0.352 -0.690 1.183  -0.073 -1.411 CE1 1PA 6  
1PA CD2 CD2 C 0 1 Y N N 29.278 -0.338 -2.821 -1.240 0.290  -0.132 CD2 1PA 7  
1PA CE2 CE2 C 0 1 Y N N 30.665 -0.405 -3.043 -1.081 0.702  -1.442 CE2 1PA 8  
1PA CZ  CZ  C 0 1 Y N N 31.570 -0.415 -1.985 0.130  0.518  -2.082 CZ  1PA 9  
1PA CH  CH  C 0 1 N N N 33.062 -0.545 -2.237 0.302  0.964  -3.511 CH  1PA 10 
1PA CO  CO  C 0 1 N N N 33.861 -0.983 -1.018 -0.071 -0.164 -4.438 CO  1PA 11 
1PA O1  O1  O 0 1 N N N 33.587 -2.061 -0.454 0.005  0.005  -5.767 O1  1PA 12 
1PA O2  O2  O 0 1 N N N 34.762 -0.237 -0.598 -0.439 -1.221 -3.984 O2  1PA 13 
1PA C   C   C 0 1 N N N 25.431 -1.443 -0.102 -0.150 -0.040 4.339  C   1PA 14 
1PA O   O   O 0 1 N N N 24.448 -1.116 -0.777 0.770  -0.558 4.926  O   1PA 15 
1PA OXT OXT O 0 1 N Y N 25.381 -1.654 1.201  -1.326 0.138  4.960  OXT 1PA 16 
1PA H   1HN H 0 1 N N N 26.585 -3.515 -1.434 1.514  0.971  1.693  H   1PA 17 
1PA H2  2HN H 0 1 N Y N 27.845 -2.674 -2.194 1.979  -0.038 2.870  H2  1PA 18 
1PA HA  HA  H 0 1 N N N 27.459 -2.004 0.093  -0.621 1.262  2.716  HA  1PA 19 
1PA HB2 1HB H 0 1 N N N 26.733 0.028  -2.183 0.285  -1.599 2.163  HB2 1PA 20 
1PA HB3 2HB H 0 1 N N N 27.009 0.565  -0.599 -1.397 -1.021 2.140  HB3 1PA 21 
1PA HD1 HD1 H 0 1 N N N 29.289 -0.241 0.572  1.848  -0.944 0.424  HD1 1PA 22 
1PA HE1 HE1 H 0 1 N N N 31.760 -0.352 0.162  2.130  -0.216 -1.910 HE1 1PA 23 
1PA HD2 HD2 H 0 1 N N N 28.576 -0.329 -3.672 -2.187 0.433  0.367  HD2 1PA 24 
1PA HE2 HE2 H 0 1 N N N 31.053 -0.450 -4.074 -1.904 1.164  -1.967 HE2 1PA 25 
1PA HH2 1HH H 0 1 N N N 33.255 -1.227 -3.097 -0.341 1.821  -3.705 HH2 1PA 26 
1PA HH3 2HH H 0 1 N N N 33.472 0.404  -2.653 1.342  1.245  -3.681 HH3 1PA 27 
1PA HO1 HO1 H 0 1 N N N 34.085 -2.334 0.306  -0.234 -0.718 -6.361 HO1 1PA 28 
1PA HXT HXT H 0 1 N Y N 24.522 -1.544 1.591  -1.436 -0.146 5.878  HXT 1PA 29 
# 
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 
1PA N   CA  SING N N 1  
1PA N   H   SING N N 2  
1PA N   H2  SING N N 3  
1PA CA  CB  SING N N 4  
1PA CA  C   SING N N 5  
1PA CA  HA  SING N N 6  
1PA CB  CG  SING N N 7  
1PA CB  HB2 SING N N 8  
1PA CB  HB3 SING N N 9  
1PA CG  CD1 DOUB Y N 10 
1PA CG  CD2 SING Y N 11 
1PA CD1 CE1 SING Y N 12 
1PA CD1 HD1 SING N N 13 
1PA CE1 CZ  DOUB Y N 14 
1PA CE1 HE1 SING N N 15 
1PA CD2 CE2 DOUB Y N 16 
1PA CD2 HD2 SING N N 17 
1PA CE2 CZ  SING Y N 18 
1PA CE2 HE2 SING N N 19 
1PA CZ  CH  SING N N 20 
1PA CH  CO  SING N N 21 
1PA CH  HH2 SING N N 22 
1PA CH  HH3 SING N N 23 
1PA CO  O1  SING N N 24 
1PA CO  O2  DOUB N N 25 
1PA O1  HO1 SING N N 26 
1PA C   O   DOUB N N 27 
1PA C   OXT SING N N 28 
1PA OXT HXT SING N N 29 
# 
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 
1PA SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1ccc(cc1)CC(=O)O"                                                                                        
1PA InChI            InChI                1.02b "InChI=1/C11H13NO4/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)/t9-/m0/s1/f/h13,15H" 
1PA InChIKey         InChI                1.02b LJHYWUVYIKCPGU-ZUYWCHEZDQ                                                                                             
1PA SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccc(CC(O)=O)cc1)C(O)=O"                                                                                   
1PA SMILES           CACTVS               3.341 "N[CH](Cc1ccc(CC(O)=O)cc1)C(O)=O"                                                                                     
1PA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)CC(=O)O"                                                                                   
1PA SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)CC(=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 
1PA "SYSTEMATIC NAME" ACDLabs              10.04 "4-(carboxymethyl)-L-phenylalanine"                      
1PA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid" 
# 
