data_DTH # _chem_comp.id DTH _chem_comp.name D-THREONINE _chem_comp.type "D-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _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 119.119 _chem_comp.one_letter_code T _chem_comp.three_letter_code DTH _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 ? _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 DTH N N N 0 1 N N N Y Y N 35.423 40.675 60.977 0.402 -1.692 -0.300 N DTH 1 DTH CA CA C 0 1 N N R Y N N 34.985 41.140 59.656 0.054 -0.310 -0.658 CA DTH 2 DTH CB CB C 0 1 N N S N N N 35.147 40.003 58.616 1.085 0.648 -0.058 CB DTH 3 DTH CG2 CG2 C 0 1 N N N N N N 34.696 40.425 57.198 2.473 0.313 -0.608 CG2 DTH 4 DTH OG1 OG1 O 0 1 N N N N N N 34.361 38.874 59.019 1.091 0.511 1.365 OG1 DTH 5 DTH C C C 0 1 N N N Y N Y 35.828 42.378 59.254 -1.313 0.020 -0.116 C DTH 6 DTH O O O 0 1 N N N Y N Y 37.051 42.287 59.273 -1.781 -0.637 0.784 O DTH 7 DTH OXT OXT O 0 1 N Y N Y N Y 35.235 43.404 58.961 -2.011 1.043 -0.633 OXT DTH 8 DTH H H H 0 1 N N N Y Y N 35.523 39.680 60.965 1.358 -1.834 -0.590 H DTH 9 DTH H2 HN2 H 0 1 N Y N Y Y N 36.302 41.095 61.204 0.394 -1.741 0.708 HN2 DTH 10 DTH HA HA H 0 1 N N N Y N N 33.923 41.423 59.690 0.049 -0.206 -1.743 HA DTH 11 DTH HB HB H 0 1 N N N N N N 36.218 39.755 58.576 0.827 1.673 -0.323 HB DTH 12 DTH HG21 HG21 H 0 0 N N N N N N 33.601 40.525 57.176 3.208 0.995 -0.180 HG21 DTH 13 DTH HG22 HG22 H 0 0 N N N N N N 35.158 41.389 56.938 2.731 -0.712 -0.342 HG22 DTH 14 DTH HG23 HG23 H 0 0 N N N N N N 35.009 39.661 56.471 2.469 0.417 -1.693 HG23 DTH 15 DTH HG1 HG1 H 0 1 N N N N N N 34.187 38.323 58.265 1.752 1.130 1.703 HG1 DTH 16 DTH HXT HXT H 0 1 N Y N Y N Y 35.864 44.087 58.760 -2.889 1.254 -0.286 HXT DTH 17 # 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 DTH N CA SING N N 1 DTH N H SING N N 2 DTH N H2 SING N N 3 DTH CA CB SING N N 4 DTH CA C SING N N 5 DTH CA HA SING N N 6 DTH CB CG2 SING N N 7 DTH CB OG1 SING N N 8 DTH CB HB SING N N 9 DTH CG2 HG21 SING N N 10 DTH CG2 HG22 SING N N 11 DTH CG2 HG23 SING N N 12 DTH OG1 HG1 SING N N 13 DTH C O DOUB N N 14 DTH C OXT SING N N 15 DTH OXT HXT SING N N 16 # 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 DTH SMILES ACDLabs 10.04 "O=C(O)C(N)C(O)C" DTH SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)[C@@H](N)C(O)=O" DTH SMILES CACTVS 3.341 "C[CH](O)[CH](N)C(O)=O" DTH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]([C@H](C(=O)O)N)O" DTH SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)O" DTH InChI InChI 1.03 "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1" DTH InChIKey InChI 1.03 AYFVYJQAPQTCCC-STHAYSLISA-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 DTH "SYSTEMATIC NAME" ACDLabs 10.04 D-threonine DTH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S)-2-amino-3-hydroxy-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 DTH "Create component" 1999-07-08 RCSB DTH "Modify descriptor" 2011-06-04 RCSB DTH "Modify descriptor" 2012-08-22 RCSB DTH "Modify backbone" 2023-11-03 PDBE #