data_5HP
# 
_chem_comp.id                                    5HP 
_chem_comp.name                                  "PYROGLUTAMIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               GLU 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      PCA 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        129.114 
_chem_comp.one_letter_code                       E 
_chem_comp.three_letter_code                     5HP 
_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        ? 
_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 
5HP N   N   N 0 1 N N N 0.685  84.133 76.901 0.713  0.531  -0.633 N   5HP 1  
5HP CA  CA  C 0 1 N N S 1.085  84.978 75.768 -0.328 0.539  0.400  CA  5HP 2  
5HP C   C   C 0 1 N N N 0.117  84.598 74.661 0.214  -0.015 1.691  C   5HP 3  
5HP O   O   O 0 1 N N N -0.215 83.377 74.422 1.122  -0.812 1.672  O   5HP 4  
5HP CB  CB  C 0 1 N N N 2.530  84.715 75.388 -1.455 -0.368 -0.140 CB  5HP 5  
5HP CG  CG  C 0 1 N N N 2.962  83.585 76.349 -1.232 -0.272 -1.667 CG  5HP 6  
5HP CD  CD  C 0 1 N N N 1.728  83.360 77.238 0.231  0.082  -1.807 CD  5HP 7  
5HP OD  OD  O 0 1 N N N 1.671  82.589 78.224 0.876  -0.019 -2.829 OD  5HP 8  
5HP OXT OXT O 0 1 N Y N 0.016  85.286 73.465 -0.311 0.374  2.863  OXT 5HP 9  
5HP H   H   H 0 1 N N N -0.207 84.088 77.393 1.631  0.810  -0.489 H   5HP 10 
5HP HA  HA  H 0 1 N N N 1.038  86.068 75.995 -0.700 1.552  0.552  HA  5HP 11 
5HP HB1 1HB H 0 1 N N N 2.687  84.486 74.308 -1.331 -1.393 0.208  HB1 5HP 12 
5HP HB2 2HB H 0 1 N N N 3.184  85.617 75.414 -2.435 0.019  0.136  HB2 5HP 13 
5HP HG1 1HG H 0 1 N N N 3.332  82.665 75.838 -1.439 -1.230 -2.144 HG1 5HP 14 
5HP HG2 2HG H 0 1 N N N 3.900  83.796 76.912 -1.857 0.511  -2.095 HG2 5HP 15 
5HP HXT HXT H 0 1 N Y N -0.589 85.048 72.772 0.036  0.018  3.692  HXT 5HP 16 
# 
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 
5HP N   CA  SING N N 1  
5HP N   CD  SING N N 2  
5HP N   H   SING N N 3  
5HP CA  C   SING N N 4  
5HP CA  CB  SING N N 5  
5HP CA  HA  SING N N 6  
5HP C   O   DOUB N N 7  
5HP C   OXT SING N N 8  
5HP CB  CG  SING N N 9  
5HP CB  HB1 SING N N 10 
5HP CB  HB2 SING N N 11 
5HP CG  CD  SING N N 12 
5HP CG  HG1 SING N N 13 
5HP CG  HG2 SING N N 14 
5HP CD  OD  DOUB N N 15 
5HP OXT HXT SING N N 16 
# 
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 
5HP SMILES           ACDLabs              10.04 "O=C(O)C1NC(=O)CC1"                                                               
5HP InChI            InChI                1.02b "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1/f/h6,8H" 
5HP InChIKey         InChI                1.02b ODHCTXKNWHHXJC-NEWVVPMODF                                                         
5HP SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@@H]1CCC(=O)N1"                                                          
5HP SMILES           CACTVS               3.341 "OC(=O)[CH]1CCC(=O)N1"                                                            
5HP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CC(=O)N[C@@H]1C(=O)O"                                                          
5HP SMILES           "OpenEye OEToolkits" 1.5.0 "C1CC(=O)NC1C(=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 
5HP "SYSTEMATIC NAME" ACDLabs              10.04 5-oxo-L-proline                           
5HP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-oxopyrrolidine-2-carboxylic acid" 
# 
