data_PSA
# 
_chem_comp.id                                    PSA 
_chem_comp.name                                  "3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ACID" 
_chem_comp.type                                  PEPTIDE-LIKE 
_chem_comp.pdbx_type                             HETAIN 
_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                    2023-11-03 
_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        Corina 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 Y Y N 4.414 32.105 14.909 0.031  1.086  -1.046 N   PSA 1  
PSA CA  CA  C 0 1 N N S Y N N 5.164 33.354 14.636 -0.136 -0.077 -0.164 CA  PSA 2  
PSA CB  CB  C 0 1 N N N N N N 6.663 33.053 14.947 0.858  0.016  0.996  CB  PSA 3  
PSA CG  CG  C 0 1 Y N N N N N 6.965 32.722 16.351 2.263  -0.086 0.463  CG  PSA 4  
PSA CD1 CD1 C 0 1 Y N N N N N 8.093 31.980 16.673 2.946  1.056  0.090  CD1 PSA 5  
PSA CD2 CD2 C 0 1 Y N N N N N 6.297 33.259 17.430 2.872  -1.322 0.352  CD2 PSA 6  
PSA CE1 CE1 C 0 1 Y N N N N N 8.474 31.635 17.966 4.236  0.962  -0.400 CE1 PSA 7  
PSA CE2 CE2 C 0 1 Y N N N N N 6.620 33.023 18.758 4.161  -1.416 -0.137 CE2 PSA 8  
PSA CZ  CZ  C 0 1 Y N N N N N 7.776 32.203 19.054 4.842  -0.275 -0.516 CZ  PSA 9  
PSA CH  CH  C 0 1 N N S Y N N 5.078 33.732 13.140 -1.563 -0.098 0.388  CH  PSA 10 
PSA OH  OH  O 0 1 N N N N N N 5.461 32.587 12.353 -1.806 1.100  1.128  OH  PSA 11 
PSA CM  CM  C 0 1 N N N Y N N 3.685 34.164 12.710 -2.557 -0.191 -0.772 CM  PSA 12 
PSA C   C   C 0 1 N N N Y N Y 3.222 35.477 13.200 -3.954 -0.336 -0.226 C   PSA 13 
PSA O   O   O 0 1 N N N Y N Y 2.767 35.637 14.348 -4.136 -0.362 0.968  O   PSA 14 
PSA OXT OXT O 0 1 N Y N Y N Y 3.580 36.459 12.382 -4.996 -0.436 -1.066 OXT PSA 15 
PSA H   HN1 H 0 1 N N N Y Y N 3.443 32.251 14.722 -0.569 1.015  -1.854 H   PSA 16 
PSA H2  HN2 H 0 1 N Y N Y Y N 4.760 31.374 14.321 -0.136 1.946  -0.546 H2  PSA 17 
PSA HA  HA  H 0 1 N N N Y N N 4.804 34.183 15.263 0.049  -0.991 -0.728 HA  PSA 18 
PSA HB2 HB1 H 0 1 N N N N N N 6.974 32.202 14.324 0.732  0.971  1.507  HB2 PSA 19 
PSA HB3 HB2 H 0 1 N N N N N N 7.251 33.942 14.674 0.675  -0.797 1.698  HB3 PSA 20 
PSA HD1 HD1 H 0 1 N N N N N N 8.721 31.646 15.860 2.472  2.023  0.180  HD1 PSA 21 
PSA HD2 HD2 H 0 1 N N N N N N 5.461 33.911 17.227 2.340  -2.214 0.648  HD2 PSA 22 
PSA HE1 HE1 H 0 1 N N N N N N 9.288 30.946 18.134 4.769  1.855  -0.692 HE1 PSA 23 
PSA HE2 HE2 H 0 1 N N N N N N 6.022 33.442 19.554 4.637  -2.382 -0.224 HE2 PSA 24 
PSA HZ  HZ  H 0 1 N N N N N N 8.093 32.032 20.072 5.850  -0.348 -0.898 HZ  PSA 25 
PSA HC  HC  H 0 1 N N N Y N N 5.776 34.561 12.952 -1.687 -0.961 1.043  HC  PSA 26 
PSA HH  HH  H 0 1 N N N N N N 5.412 32.806 11.430 -1.713 1.910  0.607  HH  PSA 27 
PSA HM1 HM1 H 0 1 N N N Y N N 3.669 34.193 11.611 -2.495 0.713  -1.377 HM1 PSA 28 
PSA HM2 HM2 H 0 1 N N N Y N N 2.974 33.404 13.067 -2.316 -1.058 -1.388 HM2 PSA 29 
PSA HXT HXT H 0 1 N Y N Y N Y 3.435 37.296 12.808 -5.873 -0.527 -0.669 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              12.01 "O=C(O)CC(O)C(N)Cc1ccccc1"                                                                                 
PSA InChI            InChI                1.03  "InChI=1S/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" 
PSA InChIKey         InChI                1.03  JAJQQUQHMLWDFB-UWVGGRQHSA-N                                                                                
PSA SMILES_CANONICAL CACTVS               3.370 "N[C@@H](Cc1ccccc1)[C@@H](O)CC(O)=O"                                                                       
PSA SMILES           CACTVS               3.370 "N[CH](Cc1ccccc1)[CH](O)CC(O)=O"                                                                           
PSA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C[C@@H]([C@H](CC(=O)O)O)N"                                                                      
PSA SMILES           "OpenEye OEToolkits" 1.7.6 "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              12.01 "4-amino-2,4,5-trideoxy-5-phenyl-L-threo-pentonic acid" 
PSA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4S)-4-azanyl-3-oxidanyl-5-phenyl-pentanoic 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 
PSA "Create component"    1999-07-08 PDBJ 
PSA "Modify descriptor"   2011-06-04 RCSB 
PSA "Modify linking type" 2012-07-19 RCSB 
PSA "Modify backbone"     2023-11-03 PDBE 
# 
