data_PRS
# 
_chem_comp.id                                    PRS 
_chem_comp.name                                  THIOPROLINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H7 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               PRO 
_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                        133.169 
_chem_comp.one_letter_code                       P 
_chem_comp.three_letter_code                     PRS 
_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        1SAV 
_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 
PRS N   N   N 0 1 N N N -31.011 45.444 -14.856 -1.252 -0.134 -0.349 N   PRS 1  
PRS CD  CD  C 0 1 N N N -30.705 44.051 -15.204 -1.134 -0.407 -1.813 CD  PRS 2  
PRS CA  CA  C 0 1 N N R -31.434 46.240 -16.025 0.004  -0.487 0.335  CA  PRS 3  
PRS CB  CB  C 0 1 N N N -32.118 45.232 -16.953 1.215  0.135  -0.408 CB  PRS 4  
PRS SG  SG  S 0 1 N N N -31.914 43.554 -16.329 0.568  0.225  -2.131 SG  PRS 5  
PRS C   C   C 0 1 N N N -32.425 47.348 -15.674 -0.033 0.033  1.749  C   PRS 6  
PRS O   O   O 0 1 N N N -33.412 47.121 -14.976 -0.667 1.028  2.008  O   PRS 7  
PRS OXT OXT O 0 1 N Y N -32.198 48.532 -16.222 0.635  -0.608 2.719  OXT PRS 8  
PRS H   HN  H 0 1 N N N -30.224 45.883 -14.377 -1.960 -0.760 0.006  H   PRS 9  
PRS HD3 1HD H 0 1 N N N -29.665 43.907 -15.580 -1.876 0.153  -2.380 HD3 PRS 10 
PRS HD2 2HD H 0 1 N N N -30.624 43.380 -14.316 -1.204 -1.474 -2.023 HD2 PRS 11 
PRS HA  HA  H 0 1 N N N -30.553 46.753 -16.477 0.112  -1.572 0.354  HA  PRS 12 
PRS HB2 1HB H 0 1 N N N -33.191 45.484 -17.118 1.442  1.129  -0.022 HB2 PRS 13 
PRS HB3 2HB H 0 1 N N N -31.759 45.328 -18.004 2.087  -0.514 -0.350 HB3 PRS 14 
PRS HXT HXT H 0 1 N Y N -32.814 49.221 -16.003 0.610  -0.274 3.626  HXT PRS 15 
# 
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 
PRS N   CD  SING N N 1  
PRS N   CA  SING N N 2  
PRS N   H   SING N N 3  
PRS CD  SG  SING N N 4  
PRS CD  HD3 SING N N 5  
PRS CD  HD2 SING N N 6  
PRS CA  CB  SING N N 7  
PRS CA  C   SING N N 8  
PRS CA  HA  SING N N 9  
PRS CB  SG  SING N N 10 
PRS CB  HB2 SING N N 11 
PRS CB  HB3 SING N N 12 
PRS C   O   DOUB N N 13 
PRS C   OXT SING N N 14 
PRS OXT HXT SING N N 15 
# 
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 
PRS SMILES           ACDLabs              10.04 "O=C(O)C1NCSC1"                                                           
PRS InChI            InChI                1.02b "InChI=1/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1/f/h6H" 
PRS InChIKey         InChI                1.02b DZLNHFMRPBPULJ-KIBXGKIZDH                                                 
PRS SMILES_CANONICAL CACTVS               3.341 "OC(=O)[C@@H]1CSCN1"                                                      
PRS SMILES           CACTVS               3.341 "OC(=O)[CH]1CSCN1"                                                        
PRS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H](NCS1)C(=O)O"                                                     
PRS SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(NCS1)C(=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 
PRS "SYSTEMATIC NAME" ACDLabs              10.04 "(4R)-1,3-thiazolidine-4-carboxylic acid" 
PRS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-1,3-thiazolidine-4-carboxylic acid" 
# 
