data_PR4 # _chem_comp.id PR4 _chem_comp.name "1-[(2R)-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 2010-04-02 _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 PR4 _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 3MF7 _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 PR4 C C C 0 1 N N N 37.735 76.243 68.791 2.561 -1.048 0.172 C PR4 1 PR4 N N N 0 1 N N N 39.915 76.530 67.871 0.516 0.285 0.153 N PR4 2 PR4 O O O 0 1 N N N 37.797 77.381 69.251 2.246 -1.337 1.302 O PR4 3 PR4 CA CA C 0 1 N N S 38.980 75.490 68.326 1.688 -0.127 -0.641 CA PR4 4 PR4 CB CB C 0 1 N N N 39.613 74.817 69.549 2.469 1.153 -1.003 CB PR4 5 PR4 CD CD C 0 1 N N N 41.103 76.468 68.747 0.527 1.758 0.278 CD PR4 6 PR4 CG CG C 0 1 N N N 40.591 75.877 70.054 2.010 2.161 0.084 CG PR4 7 PR4 CAB CAB C 0 1 N N N 40.259 76.278 66.457 -0.731 -0.182 -0.466 CAB PR4 8 PR4 CAC CAC C 0 1 N N R 40.838 77.559 65.828 -1.896 0.042 0.500 CAC PR4 9 PR4 CAD CAD C 0 1 N N N 42.332 77.669 66.169 -3.154 -0.548 -0.084 CAD PR4 10 PR4 OAE OAE O 0 1 N N N 42.711 78.702 66.759 -3.249 -1.874 -0.271 OAE PR4 11 PR4 OAF OAF O 0 1 N N N 43.058 76.708 65.841 -4.076 0.172 -0.384 OAF PR4 12 PR4 OAG OAG O 0 1 N N N 40.141 78.723 66.308 -2.079 1.444 0.708 OAG PR4 13 PR4 O5 O5 O 0 1 N Y N 36.459 75.606 68.688 3.691 -1.542 -0.357 O5 PR4 14 PR4 HA HA H 0 1 N N N 38.751 74.745 67.550 1.360 -0.633 -1.550 HA PR4 15 PR4 HB HB H 0 1 N N N 38.860 74.563 70.309 3.543 0.981 -0.938 HB PR4 16 PR4 HBA HBA H 0 1 N N N 40.128 73.883 69.279 2.193 1.506 -1.996 HBA PR4 17 PR4 HD HD H 0 1 N N N 41.887 75.834 68.306 -0.093 2.209 -0.498 HD PR4 18 PR4 HDA HDA H 0 1 N N N 41.530 77.469 68.906 0.178 2.058 1.266 HDA PR4 19 PR4 HG HG H 0 1 N N N 40.098 76.630 70.686 2.575 2.025 1.006 HG PR4 20 PR4 HGA HGA H 0 1 N N N 41.400 75.441 70.658 2.092 3.187 -0.275 HGA PR4 21 PR4 HAB HAB H 0 1 N N N 41.007 75.473 66.401 -0.910 0.374 -1.387 HAB PR4 22 PR4 HABA HABA H 0 0 N N N 39.354 75.978 65.908 -0.647 -1.245 -0.695 HABA PR4 23 PR4 HAC HAC H 0 1 N N N 40.711 77.504 64.737 -1.676 -0.441 1.452 HAC PR4 24 PR4 HOAE HOAE H 0 0 N N N 43.645 78.648 66.924 -4.075 -2.206 -0.648 HOAE PR4 25 PR4 HOAG HOAG H 0 0 N N N 40.512 79.502 65.909 -2.279 1.938 -0.098 HOAG PR4 26 PR4 H13 H13 H 0 1 N Y N 35.785 76.192 69.013 4.220 -2.125 0.204 H13 PR4 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 PR4 C O DOUB N N 1 PR4 C O5 SING N N 2 PR4 N CA SING N N 3 PR4 N CD SING N N 4 PR4 CA C SING N N 5 PR4 CA CB SING N N 6 PR4 CA HA SING N N 7 PR4 CB CG SING N N 8 PR4 CB HB SING N N 9 PR4 CB HBA SING N N 10 PR4 CD CG SING N N 11 PR4 CD HD SING N N 12 PR4 CD HDA SING N N 13 PR4 CG HG SING N N 14 PR4 CG HGA SING N N 15 PR4 CAB N SING N N 16 PR4 CAB HAB SING N N 17 PR4 CAB HABA SING N N 18 PR4 CAC CAB SING N N 19 PR4 CAC CAD SING N N 20 PR4 CAC OAG SING N N 21 PR4 CAC HAC SING N N 22 PR4 CAD OAE SING N N 23 PR4 OAE HOAE SING N N 24 PR4 OAF CAD DOUB N N 25 PR4 OAG HOAG SING N N 26 PR4 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 PR4 SMILES ACDLabs 12.01 "O=C(O)C(O)CN1C(C(=O)O)CCC1" PR4 SMILES_CANONICAL CACTVS 3.370 "O[C@H](CN1CCC[C@H]1C(O)=O)C(O)=O" PR4 SMILES CACTVS 3.370 "O[CH](CN1CCC[CH]1C(O)=O)C(O)=O" PR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1C[C@H]([N@@](C1)C[C@H](C(=O)O)O)C(=O)O" PR4 SMILES "OpenEye OEToolkits" 1.7.0 "C1CC(N(C1)CC(C(=O)O)O)C(=O)O" PR4 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" PR4 InChIKey InChI 1.03 VWTJOUUXTYKUIB-NTSWFWBYSA-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 PR4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2R)-2-carboxy-2-hydroxyethyl]-L-proline" PR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1S,2S)-1-[(2R)-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 PR4 "Create component" 2010-04-02 RCSB PR4 "Modify descriptor" 2011-06-04 RCSB #