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 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 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.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 PRS N N N 0 1 N N N Y Y 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 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 Y N N -31.434 46.240 -16.025 0.004 -0.487 0.335 CA PRS 3 PRS CB CB C 0 1 N N N 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 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 Y N Y -32.425 47.348 -15.674 -0.033 0.033 1.749 C PRS 6 PRS O O O 0 1 N N N Y N Y -33.412 47.121 -14.976 -0.667 1.028 2.008 O PRS 7 PRS OXT OXT O 0 1 N Y N Y N Y -32.198 48.532 -16.222 0.635 -0.608 2.719 OXT PRS 8 PRS H HN H 0 1 N Y N Y Y 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 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 Y N 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 Y 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 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 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 Y N Y -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 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" PRS InChI InChI 1.03 "InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1" PRS InChIKey InChI 1.03 DZLNHFMRPBPULJ-VKHMYHEASA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PRS "Create component" 1999-07-08 EBI PRS "Modify descriptor" 2011-06-04 RCSB PRS "Modify backbone" 2023-11-03 PDBE #