data_R2T # _chem_comp.id R2T _chem_comp.name beta,gamma-dihydroxyglutamine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-29 _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 178.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R2T _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 4MQ9 _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 R2T N N N 0 1 N N N Y Y N 16.173 -99.101 1.291 1.335 1.941 0.026 N R2T 1 R2T CA CA C 0 1 N N S Y N N 16.177 -100.203 0.289 1.232 0.520 0.386 CA R2T 2 R2T C C C 0 1 N N N Y N Y 15.839 -99.714 -1.139 2.460 -0.210 -0.093 C R2T 3 R2T O O O 0 1 N N N Y N Y 15.465 -100.469 -2.015 3.147 0.270 -0.964 O R2T 4 R2T CB CB C 0 1 N N R N N N 15.311 -101.403 0.672 -0.010 -0.084 -0.273 CB R2T 5 R2T CG CG C 0 1 N N S N N N 13.831 -101.120 0.815 -1.257 0.657 0.214 CG R2T 6 R2T CD CD C 0 1 N N N N N N 13.303 -101.771 2.067 -2.488 -0.015 -0.338 CD R2T 7 R2T OE1 OE1 O 0 1 N N N N N N 12.599 -102.785 1.985 -3.274 -0.551 0.414 OE1 R2T 8 R2T NE2 NE2 N 0 1 N N N N N N 13.631 -101.211 3.343 -2.714 -0.020 -1.666 NE2 R2T 9 R2T OG1 OG1 O 0 1 N N N N N N 13.550 -99.769 0.848 -1.299 0.631 1.642 OG1 R2T 10 R2T OB1 OB1 O 0 1 N N N N N N 15.759 -101.941 1.853 -0.110 -1.466 0.077 OB1 R2T 11 R2T H H H 0 1 N N N Y Y N 16.397 -99.469 2.193 2.111 2.378 0.500 H R2T 12 R2T HA HA H 0 1 N N N Y N N 17.210 -100.577 0.241 1.152 0.424 1.469 HA R2T 13 R2T HB2 HB2 H 0 1 N N N N N N 15.424 -102.150 -0.128 0.070 0.012 -1.355 HB2 R2T 14 R2T HG2 HG2 H 0 1 N N N N N N 13.319 -101.579 -0.043 -1.222 1.691 -0.130 HG2 R2T 15 R2T HE22 HE22 H 0 0 N N N N N N 13.290 -101.640 4.180 -2.085 0.408 -2.267 HE22 R2T 16 R2T HE21 HE21 H 0 0 N N N N N N 14.201 -100.391 3.398 -3.507 -0.453 -2.021 HE21 R2T 17 R2T HOG HOG H 0 1 N N N N N N 12.613 -99.642 0.938 -1.332 -0.260 2.018 HOG R2T 18 R2T HOB HOB H 0 1 N N N N N N 15.218 -102.686 2.087 -0.184 -1.627 1.028 HOB R2T 19 R2T H2 H2 H 0 1 N Y N Y Y N 16.853 -98.414 1.034 1.410 2.056 -0.973 H2 R2T 20 R2T OXT OXT O 0 1 N Y N Y N Y 15.993 -98.283 -1.401 2.791 -1.394 0.446 OXT R2T 21 R2T HXT HXT H 0 1 N Y N Y N Y 15.762 -98.099 -2.304 3.587 -1.824 0.106 HXT R2T 22 # 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 R2T N CA SING N N 1 R2T CA C SING N N 2 R2T CA CB SING N N 3 R2T C O DOUB N N 4 R2T CB CG SING N N 5 R2T CB OB1 SING N N 6 R2T CG CD SING N N 7 R2T CG OG1 SING N N 8 R2T CD OE1 DOUB N N 9 R2T CD NE2 SING N N 10 R2T N H SING N N 11 R2T CA HA SING N N 12 R2T CB HB2 SING N N 13 R2T CG HG2 SING N N 14 R2T NE2 HE22 SING N N 15 R2T NE2 HE21 SING N N 16 R2T OG1 HOG SING N N 17 R2T OB1 HOB SING N N 18 R2T N H2 SING N N 19 R2T C OXT SING N N 20 R2T OXT HXT SING N N 21 # 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 R2T SMILES ACDLabs 12.01 "O=C(N)C(O)C(O)C(C(=O)O)N" R2T InChI InChI 1.03 "InChI=1S/C5H10N2O5/c6-1(5(11)12)2(8)3(9)4(7)10/h1-3,8-9H,6H2,(H2,7,10)(H,11,12)/t1-,2+,3-/m0/s1" R2T InChIKey InChI 1.03 KNSJPVSCCDSEJI-MGGFGJSXSA-N R2T SMILES_CANONICAL CACTVS 3.370 "N[C@@H]([C@@H](O)[C@H](O)C(N)=O)C(O)=O" R2T SMILES CACTVS 3.370 "N[CH]([CH](O)[CH](O)C(N)=O)C(O)=O" R2T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[C@@H]([C@@H](C(=O)O)N)([C@@H](C(=O)N)O)O" R2T SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)O)N)(C(C(=O)N)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 R2T "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4S)-2,5-diamino-3,4-dihydroxy-5-oxopentanoic acid (non-preferred name)" R2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,4S)-2,5-bis(azanyl)-3,4-bis(oxidanyl)-5-oxidanylidene-pentanoic 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 R2T "Create component" 2014-01-29 RCSB R2T "Modify name" 2014-04-30 RCSB R2T "Initial release" 2014-05-07 RCSB R2T "Modify backbone" 2023-11-03 PDBE #