data_PR7 # _chem_comp.id PR7 _chem_comp.name "1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H13 N O5" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 203.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PR7 _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 3N4H _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 PR7 C C C 0 1 N N N 13.034 41.172 23.200 2.187 1.288 0.166 C PR7 1 PR7 N N N 0 1 N N N 11.137 41.276 24.756 0.596 -0.547 -0.234 N PR7 2 PR7 O O O 0 1 N N N 12.202 41.257 22.260 1.514 1.918 -0.615 O PR7 3 PR7 CA CA C 0 1 N N S 12.579 40.925 24.644 1.818 -0.134 0.502 CA PR7 4 PR7 CB CB C 0 1 N N N 12.684 39.413 24.846 2.896 -1.117 -0.020 CB PR7 5 PR7 CD CD C 0 1 N N N 10.412 39.986 24.810 0.635 -2.024 -0.283 CD PR7 6 PR7 CG CG C 0 1 N N N 11.362 38.915 24.258 2.113 -2.441 -0.168 CG PR7 7 PR7 CAB CAB C 0 1 N N N 10.724 42.177 25.912 -0.615 -0.075 0.451 CAB PR7 8 PR7 CAC CAC C 0 1 N N S 11.331 41.932 27.349 -1.838 -0.359 -0.424 CAC PR7 9 PR7 CAD CAD C 0 1 N N N 11.042 40.577 28.097 -3.081 0.126 0.278 CAD PR7 10 PR7 OAE OAE O 0 1 N N N 9.865 40.224 28.368 -3.727 1.031 -0.194 OAE PR7 11 PR7 OAF OAF O 0 1 N N N 12.009 39.924 28.451 -3.470 -0.449 1.427 OAF PR7 12 PR7 OAG OAG O 0 1 N N N 12.764 42.215 27.364 -1.700 0.323 -1.672 OAG PR7 13 PR7 O5 O5 O 0 1 N Y N 14.429 41.308 22.917 3.266 1.853 0.730 O5 PR7 14 PR7 HA HA H 0 1 N N N 13.172 41.507 25.365 1.678 -0.249 1.577 HA PR7 15 PR7 HB HB H 0 1 N N N 13.553 38.987 24.323 3.283 -0.787 -0.985 HB PR7 16 PR7 HBA HBA H 0 1 N N N 12.788 39.146 25.908 3.705 -1.222 0.703 HBA PR7 17 PR7 HD HD H 0 1 N N N 10.131 39.749 25.847 0.067 -2.439 0.550 HD PR7 18 PR7 HDA HDA H 0 1 N N N 9.498 40.036 24.201 0.219 -2.375 -1.227 HDA PR7 19 PR7 HG HG H 0 1 N N N 11.371 38.877 23.159 2.428 -2.969 -1.069 HG PR7 20 PR7 HGA HGA H 0 1 N N N 11.101 37.900 24.592 2.262 -3.069 0.710 HGA PR7 21 PR7 HAB HAB H 0 1 N N N 11.016 43.198 25.625 -0.721 -0.595 1.403 HAB PR7 22 PR7 HABA HABA H 0 0 N N N 9.635 42.064 26.015 -0.537 0.998 0.629 HABA PR7 23 PR7 HAC HAC H 0 1 N N N 10.751 42.651 27.946 -1.916 -1.431 -0.602 HAC PR7 24 PR7 HOAF HOAF H 0 0 N N N 11.716 39.159 28.932 -4.273 -0.104 1.840 HOAF PR7 25 PR7 HOAG HOAG H 0 0 N N N 13.108 42.062 28.236 -1.625 1.283 -1.590 HOAG PR7 26 PR7 H13 H13 H 0 1 N Y N 14.551 41.456 21.986 3.463 2.767 0.483 H13 PR7 27 # 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 PR7 C CA SING N N 1 PR7 C O5 SING N N 2 PR7 N CD SING N N 3 PR7 N CAB SING N N 4 PR7 O C DOUB N N 5 PR7 CA N SING N N 6 PR7 CA CB SING N N 7 PR7 CA HA SING N N 8 PR7 CB HB SING N N 9 PR7 CB HBA SING N N 10 PR7 CD HD SING N N 11 PR7 CD HDA SING N N 12 PR7 CG CB SING N N 13 PR7 CG CD SING N N 14 PR7 CG HG SING N N 15 PR7 CG HGA SING N N 16 PR7 CAB CAC SING N N 17 PR7 CAB HAB SING N N 18 PR7 CAB HABA SING N N 19 PR7 CAC OAG SING N N 20 PR7 CAC CAD SING N N 21 PR7 CAC HAC SING N N 22 PR7 CAD OAE DOUB N N 23 PR7 CAD OAF SING N N 24 PR7 OAF HOAF SING N N 25 PR7 OAG HOAG SING N N 26 PR7 O5 H13 SING N N 27 # 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 PR7 SMILES ACDLabs 12.01 "O=C(O)C(O)CN1C(C(=O)O)CCC1" PR7 SMILES_CANONICAL CACTVS 3.370 "O[C@@H](CN1CCC[C@H]1C(O)=O)C(O)=O" PR7 SMILES CACTVS 3.370 "O[CH](CN1CCC[CH]1C(O)=O)C(O)=O" PR7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1C[C@H]([N@@](C1)C[C@@H](C(=O)O)O)C(=O)O" PR7 SMILES "OpenEye OEToolkits" 1.7.0 "C1CC(N(C1)CC(C(=O)O)O)C(=O)O" PR7 InChI InChI 1.03 "InChI=1S/C8H13NO5/c10-6(8(13)14)4-9-3-1-2-5(9)7(11)12/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1" PR7 InChIKey InChI 1.03 VWTJOUUXTYKUIB-WDSKDSINSA-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 PR7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2S)-2-carboxy-2-hydroxyethyl]-L-proline" PR7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1S,2S)-1-[(2S)-2,3-dihydroxy-3-oxo-propyl]pyrrolidine-2-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 PR7 "Create component" 2010-06-07 RCSB PR7 "Modify descriptor" 2011-06-04 RCSB #