data_UZ4 # _chem_comp.id UZ4 _chem_comp.name "(2R,3S)-3-amino-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H14 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-08 _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 202.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UZ4 _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 6XBG _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.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 UZ4 N N19 N 0 1 N N N Y Y N 9.952 12.138 27.573 1.011 0.083 1.572 N19 UZ4 1 UZ4 CA C20 C 0 1 N N S Y N N 8.788 11.541 28.175 0.779 -0.164 0.143 C20 UZ4 2 UZ4 C21 C21 C 0 1 N N N N N N 7.696 11.319 27.136 -0.495 0.558 -0.300 C21 UZ4 3 UZ4 C22 C22 C 0 1 N N S N N N 7.224 12.591 26.484 -1.703 -0.058 0.410 C22 UZ4 4 UZ4 C23 C23 C 0 1 N N N N N N 6.435 13.526 27.449 -1.906 -1.522 -0.042 C23 UZ4 5 UZ4 C24 C24 C 0 1 N N N N N N 5.295 14.114 26.604 -3.447 -1.633 -0.067 C24 UZ4 6 UZ4 N25 N25 N 0 1 N N N N N N 5.096 13.195 25.534 -3.934 -0.264 -0.277 N25 UZ4 7 UZ4 C26 C26 C 0 1 N N N N N N 6.173 12.353 25.385 -2.977 0.641 -0.011 C26 UZ4 8 UZ4 O27 O27 O 0 1 N N N N N N 6.165 11.572 24.506 -3.115 1.843 -0.095 O27 UZ4 9 UZ4 C28 C28 C 0 1 N N R Y N N 9.258 10.212 28.778 1.969 0.360 -0.665 C28 UZ4 10 UZ4 O29 O29 O 0 1 N N N N N N 10.448 10.555 29.564 2.115 1.764 -0.441 O29 UZ4 11 UZ4 C C31 C 0 1 N N N Y N Y 8.205 9.759 29.845 3.224 -0.351 -0.229 C31 UZ4 12 UZ4 O O32 O 0 1 N N N Y N Y 7.094 9.366 29.505 4.112 0.266 0.309 O32 UZ4 13 UZ4 H H1 H 0 1 N N N Y Y N 10.655 12.275 28.270 1.013 1.072 1.773 H1 UZ4 14 UZ4 H2 H2 H 0 1 N Y N Y Y N 10.305 11.534 26.858 0.329 -0.399 2.138 H2 UZ4 15 UZ4 HA H4 H 0 1 N N N Y N N 8.399 12.184 28.978 0.668 -1.234 -0.028 H4 UZ4 16 UZ4 H5 H5 H 0 1 N N N N N N 6.837 10.841 27.629 -0.422 1.615 -0.041 H5 UZ4 17 UZ4 H6 H6 H 0 1 N N N N N N 8.089 10.652 26.355 -0.615 0.455 -1.378 H6 UZ4 18 UZ4 H7 H7 H 0 1 N N N N N N 8.080 13.140 26.064 -1.576 -0.006 1.491 H7 UZ4 19 UZ4 H8 H8 H 0 1 N N N N N N 6.030 12.952 28.296 -1.487 -1.686 -1.035 H8 UZ4 20 UZ4 H9 H9 H 0 1 N N N N N N 7.087 14.327 27.827 -1.477 -2.217 0.680 H9 UZ4 21 UZ4 H10 H10 H 0 1 N N N N N N 5.578 15.103 26.213 -3.766 -2.276 -0.887 H10 UZ4 22 UZ4 H11 H11 H 0 1 N N N N N N 4.379 14.206 27.206 -3.813 -2.024 0.882 H11 UZ4 23 UZ4 H12 H12 H 0 1 N N N N N N 4.276 13.166 24.963 -4.832 -0.041 -0.569 H12 UZ4 24 UZ4 H13 H13 H 0 1 N Y N Y N N 9.437 9.439 28.016 1.797 0.177 -1.725 H13 UZ4 25 UZ4 H14 H14 H 0 1 N N N N N N 10.796 9.770 29.971 2.271 2.001 0.483 H14 UZ4 26 UZ4 OXT OXT O 0 1 N Y N Y N Y 8.604 9.810 31.191 3.355 -1.670 -0.439 OXT UZ4 27 UZ4 HXT H3 H 0 1 N Y N Y N Y 7.895 9.503 31.744 4.178 -2.082 -0.142 H3 UZ4 28 # 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 UZ4 O27 C26 DOUB N N 1 UZ4 C26 N25 SING N N 2 UZ4 C26 C22 SING N N 3 UZ4 N25 C24 SING N N 4 UZ4 C22 C21 SING N N 5 UZ4 C22 C23 SING N N 6 UZ4 C24 C23 SING N N 7 UZ4 C21 CA SING N N 8 UZ4 N CA SING N N 9 UZ4 CA C28 SING N N 10 UZ4 C28 O29 SING N N 11 UZ4 C28 C SING N N 12 UZ4 O C DOUB N N 13 UZ4 N H SING N N 14 UZ4 N H2 SING N N 15 UZ4 CA HA SING N N 16 UZ4 C21 H5 SING N N 17 UZ4 C21 H6 SING N N 18 UZ4 C22 H7 SING N N 19 UZ4 C23 H8 SING N N 20 UZ4 C23 H9 SING N N 21 UZ4 C24 H10 SING N N 22 UZ4 C24 H11 SING N N 23 UZ4 N25 H12 SING N N 24 UZ4 C28 H13 SING N N 25 UZ4 O29 H14 SING N N 26 UZ4 C OXT SING N N 27 UZ4 OXT HXT SING N N 28 # 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 UZ4 SMILES ACDLabs 12.01 "NC(C(O)C(O)=O)CC1CCNC1=O" UZ4 InChI InChI 1.03 "InChI=1S/C8H14N2O4/c9-5(6(11)8(13)14)3-4-1-2-10-7(4)12/h4-6,11H,1-3,9H2,(H,10,12)(H,13,14)/t4-,5-,6+/m0/s1" UZ4 InChIKey InChI 1.03 YERLKFCTXVNUDF-HCWXCVPCSA-N UZ4 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)C(O)=O" UZ4 SMILES CACTVS 3.385 "N[CH](C[CH]1CCNC1=O)[CH](O)C(O)=O" UZ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CNC(=O)[C@@H]1C[C@@H]([C@H](C(=O)O)O)N" UZ4 SMILES "OpenEye OEToolkits" 2.0.7 "C1CNC(=O)C1CC(C(C(=O)O)O)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 UZ4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S)-3-amino-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanoic acid" UZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanoic 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 UZ4 "Create component" 2020-06-08 RCSB UZ4 "Initial release" 2020-06-17 RCSB UZ4 "Modify backbone" 2023-11-03 PDBE #