data_PSA
# 
_chem_comp.id                                    PSA 
_chem_comp.name                                  "3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H15 N O3" 
_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                        209.242 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     PSA 
_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        1EPM 
_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.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 
PSA N   N   N 0 1 N N N 4.414 32.105 14.909 0.811  1.162  -0.046 N   PSA 1  
PSA CA  CA  C 0 1 N N S 5.164 33.354 14.636 -0.216 0.130  0.144  CA  PSA 2  
PSA CB  CB  C 0 1 N N N 6.663 33.053 14.947 0.017  -1.011 -0.847 CB  PSA 3  
PSA CG  CG  C 0 1 Y N N 6.965 32.722 16.351 -0.060 -0.478 -2.254 CG  PSA 4  
PSA CD1 CD1 C 0 1 Y N N 8.093 31.980 16.673 1.079  -0.010 -2.880 CD1 PSA 5  
PSA CD2 CD2 C 0 1 Y N N 6.297 33.259 17.430 -1.271 -0.463 -2.921 CD2 PSA 6  
PSA CE1 CE1 C 0 1 Y N N 8.474 31.635 17.966 1.007  0.478  -4.171 CE1 PSA 7  
PSA CE2 CE2 C 0 1 Y N N 6.620 33.023 18.758 -1.343 0.029  -4.211 CE2 PSA 8  
PSA CZ  CZ  C 0 1 Y N N 7.776 32.203 19.054 -0.203 0.498  -4.837 CZ  PSA 9  
PSA CH  CH  C 0 1 N N S 5.078 33.732 13.140 -0.136 -0.411 1.572  CH  PSA 10 
PSA OH  OH  O 0 1 N N N 5.461 32.587 12.353 1.155  -0.978 1.796  OH  PSA 11 
PSA CM  CM  C 0 1 N N N 3.685 34.164 12.710 -0.370 0.730  2.564  CM  PSA 12 
PSA C   C   C 0 1 N N N 3.222 35.477 13.200 -0.292 0.197  3.971  C   PSA 13 
PSA O   O   O 0 1 N N N 2.767 35.637 14.348 -0.072 -0.974 4.162  O   PSA 14 
PSA OXT OXT O 0 1 N Y N 3.580 36.459 12.382 -0.467 1.025  5.013  OXT PSA 15 
PSA H   1HN H 0 1 N N N 3.434 32.301 14.705 0.791  1.414  -1.023 H   PSA 16 
PSA H2  2HN H 0 1 N Y N 4.565 31.742 15.850 1.702  0.718  0.120  H2  PSA 17 
PSA HA  HA  H 0 1 N N N 4.744 34.184 15.250 -1.201 0.562  -0.026 HA  PSA 18 
PSA HB2 1HB H 0 1 N N N 7.037 32.245 14.275 1.003  -1.444 -0.677 HB2 PSA 19 
PSA HB3 2HB H 0 1 N N N 7.301 33.902 14.609 -0.745 -1.777 -0.705 HB3 PSA 20 
PSA HD1 HD1 H 0 1 N N N 8.732 31.640 15.841 2.026  -0.026 -2.361 HD1 PSA 21 
PSA HD2 HD2 H 0 1 N N N 5.443 33.924 17.215 -2.161 -0.830 -2.433 HD2 PSA 22 
PSA HE1 HE1 H 0 1 N N N 9.307 30.929 18.124 1.898  0.844  -4.660 HE1 PSA 23 
PSA HE2 HE2 H 0 1 N N N 5.986 33.467 19.543 -2.290 0.045  -4.730 HE2 PSA 24 
PSA HZ  HZ  H 0 1 N N N 8.117 32.015 20.085 -0.260 0.881  -5.845 HZ  PSA 25 
PSA HC  HC  H 0 1 N N N 5.760 34.598 12.980 -0.899 -1.176 1.714  HC  PSA 26 
PSA HH  HH  H 0 1 N N N 5.408 32.819 11.433 1.799  -0.269 1.661  HH  PSA 27 
PSA HM1 1HM H 0 1 N N N 3.608 34.130 11.598 0.392  1.496  2.422  HM1 PSA 28 
PSA HM2 2HM H 0 1 N N N 2.945 33.377 12.988 -1.356 1.163  2.393  HM2 PSA 29 
PSA HXT HXT H 0 1 N Y N 3.282 37.304 12.697 -0.417 0.683  5.916  HXT PSA 30 
# 
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 
PSA N   CA  SING N N 1  
PSA N   H   SING N N 2  
PSA N   H2  SING N N 3  
PSA CA  CB  SING N N 4  
PSA CA  CH  SING N N 5  
PSA CA  HA  SING N N 6  
PSA CB  CG  SING N N 7  
PSA CB  HB2 SING N N 8  
PSA CB  HB3 SING N N 9  
PSA CG  CD1 DOUB Y N 10 
PSA CG  CD2 SING Y N 11 
PSA CD1 CE1 SING Y N 12 
PSA CD1 HD1 SING N N 13 
PSA CD2 CE2 DOUB Y N 14 
PSA CD2 HD2 SING N N 15 
PSA CE1 CZ  DOUB Y N 16 
PSA CE1 HE1 SING N N 17 
PSA CE2 CZ  SING Y N 18 
PSA CE2 HE2 SING N N 19 
PSA CZ  HZ  SING N N 20 
PSA CH  OH  SING N N 21 
PSA CH  CM  SING N N 22 
PSA CH  HC  SING N N 23 
PSA OH  HH  SING N N 24 
PSA CM  C   SING N N 25 
PSA CM  HM1 SING N N 26 
PSA CM  HM2 SING N N 27 
PSA C   O   DOUB N N 28 
PSA C   OXT SING N N 29 
PSA OXT HXT SING N N 30 
# 
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 
PSA SMILES           ACDLabs              10.04 "O=C(O)CC(O)C(N)Cc1ccccc1"                                                                                       
PSA InChI            InChI                1.02b "InChI=1/C11H15NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2,(H,14,15)/t9-,10-/m0/s1/f/h14H" 
PSA InChIKey         InChI                1.02b JAJQQUQHMLWDFB-JWNRWAAQDQ                                                                                        
PSA SMILES_CANONICAL CACTVS               3.341 "N[C@@H](Cc1ccccc1)[C@@H](O)CC(O)=O"                                                                             
PSA SMILES           CACTVS               3.341 "N[CH](Cc1ccccc1)[CH](O)CC(O)=O"                                                                                 
PSA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]([C@H](CC(=O)O)O)N"                                                                            
PSA SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(CC(=O)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 
PSA "SYSTEMATIC NAME" ACDLabs              10.04 "4-amino-2,4,5-trideoxy-5-phenyl-L-threo-pentonic acid" 
PSA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,4S)-4-amino-3-hydroxy-5-phenyl-pentanoic acid"     
# 
