data_PRQ
# 
_chem_comp.id                                    PRQ 
_chem_comp.name                                  "(3S)-3-amino-3-(2-nitrophenyl)propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H10 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-17 
_chem_comp.pdbx_modified_date                    2023-11-03 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        210.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PRQ 
_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        2VE6 
_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.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 
PRQ O    OAB  O 0  1 N N N Y N Y 22.579 -18.610 28.783 22.579 -18.610 28.783 OAB  PRQ 1  
PRQ C    CAE  C 0  1 N N N Y N Y 23.134 -18.600 29.892 23.134 -18.600 29.892 CAE  PRQ 2  
PRQ CAJ  CAJ  C 0  1 N N N Y N N 23.923 -19.845 30.382 23.923 -19.845 30.382 CAJ  PRQ 3  
PRQ CA   CAM  C 0  1 N N S Y N N 23.743 -21.053 29.464 23.743 -21.053 29.464 CAM  PRQ 4  
PRQ N    NAA  N 0  1 N N N Y Y N 22.370 -21.556 29.587 22.370 -21.556 29.587 NAA  PRQ 5  
PRQ CAK  CAK  C 0  1 Y N N N N N 24.744 -22.128 29.880 24.744 -22.128 29.880 CAK  PRQ 6  
PRQ CAH  CAH  C 0  1 Y N N N N N 24.367 -23.129 30.773 24.367 -23.129 30.773 CAH  PRQ 7  
PRQ CAF  CAF  C 0  1 Y N N N N N 25.277 -24.107 31.159 25.277 -24.107 31.159 CAF  PRQ 8  
PRQ CAG  CAG  C 0  1 Y N N N N N 26.570 -24.089 30.651 26.570 -24.089 30.651 CAG  PRQ 9  
PRQ CAI  CAI  C 0  1 Y N N N N N 26.949 -23.091 29.760 26.949 -23.091 29.760 CAI  PRQ 10 
PRQ CAL  CAL  C 0  1 Y N N N N N 26.043 -22.110 29.371 26.043 -22.110 29.371 CAL  PRQ 11 
PRQ NAN  NAN  N 1  1 N N N N N N 26.430 -21.158 28.525 26.430 -21.158 28.525 NAN  PRQ 12 
PRQ OAD  OAD  O -1 1 N N N N N N 26.922 -19.985 29.006 26.922 -19.985 29.006 OAD  PRQ 13 
PRQ OAC  OAC  O 0  1 N N N N N N 26.331 -21.336 27.186 26.331 -21.336 27.186 OAC  PRQ 14 
PRQ OXT  OXT  O 0  1 N Y N Y N Y 23.273 -17.452 30.446 23.273 -17.452 30.446 OXT  PRQ 15 
PRQ HAJ1 HAJ1 H 0  0 N N N Y N N 24.992 -19.589 30.414 24.992 -19.589 30.414 HAJ1 PRQ 16 
PRQ HAJ2 HAJ2 H 0  0 N N N Y N N 23.535 -20.118 31.375 23.535 -20.118 31.375 HAJ2 PRQ 17 
PRQ HXT  HOT  H 0  1 N Y N Y N Y 22.908 -16.781 29.881 22.908 -16.781 29.881 HOT  PRQ 18 
PRQ HA   HAM  H 0  1 N N N Y N N 23.921 -20.772 28.415 23.921 -20.772 28.415 HAM  PRQ 19 
PRQ H    HAA1 H 0  0 N N N Y Y N 22.142 -21.670 30.554 22.142 -21.670 30.554 HAA1 PRQ 20 
PRQ H2   HAA2 H 0  0 N Y N Y Y N 21.737 -20.903 29.170 21.737 -20.903 29.170 HAA2 PRQ 21 
PRQ HAH  HAH  H 0  1 N N N N N N 23.362 -23.145 31.168 23.362 -23.145 31.168 HAH  PRQ 22 
PRQ HAF  HAF  H 0  1 N N N N N N 24.979 -24.879 31.853 24.979 -24.879 31.853 HAF  PRQ 23 
PRQ HAG  HAG  H 0  1 N N N N N N 27.279 -24.848 30.947 27.279 -24.848 30.947 HAG  PRQ 24 
PRQ HAI  HAI  H 0  1 N N N N N N 27.955 -23.077 29.367 27.955 -23.077 29.367 HAI  PRQ 25 
# 
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 
PRQ O   C    DOUB N N 1  
PRQ C   CAJ  SING N N 2  
PRQ C   OXT  SING N N 3  
PRQ CAJ CA   SING N N 4  
PRQ CA  N    SING N N 5  
PRQ CA  CAK  SING N N 6  
PRQ CAK CAH  SING Y N 7  
PRQ CAK CAL  DOUB Y N 8  
PRQ CAH CAF  DOUB Y N 9  
PRQ CAF CAG  SING Y N 10 
PRQ CAG CAI  DOUB Y N 11 
PRQ CAI CAL  SING Y N 12 
PRQ CAL NAN  SING N N 13 
PRQ NAN OAD  SING N N 14 
PRQ NAN OAC  DOUB N N 15 
PRQ CAJ HAJ1 SING N N 16 
PRQ CAJ HAJ2 SING N N 17 
PRQ OXT HXT  SING N N 18 
PRQ CA  HA   SING N N 19 
PRQ N   H    SING N N 20 
PRQ N   H2   SING N N 21 
PRQ CAH HAH  SING N N 22 
PRQ CAF HAF  SING N N 23 
PRQ CAG HAG  SING N N 24 
PRQ CAI HAI  SING N N 25 
# 
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 
PRQ SMILES           ACDLabs              10.04 "[O-][N+](=O)c1ccccc1C(N)CC(=O)O"                                                              
PRQ SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CC(O)=O)c1ccccc1[N+]([O-])=O"                                                         
PRQ SMILES           CACTVS               3.341 "N[CH](CC(O)=O)c1ccccc1[N+]([O-])=O"                                                           
PRQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)[C@H](CC(=O)O)N)[N+](=O)[O-]"                                                      
PRQ SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(CC(=O)O)N)[N+](=O)[O-]"                                                          
PRQ InChI            InChI                1.03  "InChI=1S/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1" 
PRQ InChIKey         InChI                1.03  XXBOYULKNZTOMN-ZETCQYMHSA-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 
PRQ "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-3-amino-3-(2-nitrophenyl)propanoic acid" 
PRQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-amino-3-(2-nitrophenyl)propanoic 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 
PRQ "Create component"     2007-10-17 EBI  
PRQ "Modify aromatic_flag" 2011-06-04 RCSB 
PRQ "Modify descriptor"    2011-06-04 RCSB 
PRQ "Modify backbone"      2023-11-03 PDBE 
# 
