data_Z3E # _chem_comp.id Z3E _chem_comp.name O-benzyl-L-threonine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H15 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-27 _chem_comp.pdbx_modified_date 2024-09-27 _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 209.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z3E _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 2Z3E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y # 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 Z3E C C C 0 1 N N N Y N Y -17.098 2.099 -22.649 2.558 -1.185 -0.085 C Z3E 1 Z3E N N N 0 1 N N N Y Y N -17.921 4.334 -21.996 2.746 0.694 -1.615 N Z3E 2 Z3E O O O 0 1 N N N Y N Y -15.895 1.981 -22.400 2.026 -1.784 -0.989 O Z3E 3 Z3E C1 C1 C 0 1 Y N N N N N -17.054 7.862 -24.491 -1.914 0.241 0.503 C1 Z3E 4 Z3E C2 C2 C 0 1 Y N N N N N -17.892 8.607 -23.639 -2.267 -1.095 0.549 C2 Z3E 5 Z3E C3 C3 C 0 1 Y N N N N N -18.378 9.865 -24.047 -3.469 -1.510 0.005 C3 Z3E 6 Z3E C4 C4 C 0 1 Y N N N N N -18.042 10.415 -25.303 -4.316 -0.590 -0.584 C4 Z3E 7 Z3E C5 C5 C 0 1 Y N N N N N -17.203 9.681 -26.161 -3.963 0.745 -0.628 C5 Z3E 8 Z3E C6 C6 C 0 1 Y N N N N N -16.718 8.408 -25.757 -2.761 1.161 -0.086 C6 Z3E 9 Z3E C7 C7 C 0 1 N N N N N N -16.520 6.493 -24.063 -0.607 0.695 1.101 C7 Z3E 10 Z3E CA CA C 0 1 N N S Y N N -17.715 3.444 -23.153 2.791 0.300 -0.200 CA Z3E 11 Z3E CB CB C 0 1 N N R N N N -16.822 4.128 -24.319 1.704 1.048 0.573 CB Z3E 12 Z3E OG1 OG1 O 0 1 N N N N N N -17.288 5.453 -24.677 0.418 0.636 0.107 OG1 Z3E 13 Z3E CG2 CG2 C 0 1 N N N N N N -16.752 3.236 -25.565 1.867 2.554 0.355 CG2 Z3E 14 Z3E OXT OXT O 0 1 N Y N Y N Y -17.956 0.969 -22.470 2.936 -1.840 1.024 OXT Z3E 15 Z3E H2 H2 H 0 1 N Y N Y Y N -18.316 5.199 -22.306 1.849 0.475 -2.022 H2 Z3E 16 Z3E H H H 0 1 N N N Y Y N -18.544 3.897 -21.347 2.963 1.673 -1.724 H Z3E 17 Z3E H8 H8 H 0 1 N N N N N N -18.163 8.213 -22.671 -1.605 -1.813 1.008 H8 Z3E 18 Z3E H3 H3 H 0 1 N N N N N N -19.023 10.422 -23.383 -3.745 -2.554 0.040 H3 Z3E 19 Z3E H4 H4 H 0 1 N N N N N N -18.422 11.381 -25.600 -5.254 -0.915 -1.009 H4 Z3E 20 Z3E H5 H5 H 0 1 N N N N N N -16.928 10.084 -27.125 -4.624 1.464 -1.089 H5 Z3E 21 Z3E H6 H6 H 0 1 N N N N N N -16.082 7.846 -26.425 -2.484 2.204 -0.121 H6 Z3E 22 Z3E H7 H7 H 0 1 N N N N N N -15.469 6.400 -24.373 -0.708 1.720 1.459 H7 Z3E 23 Z3E H7A H7A H 0 1 N N N N N N -16.592 6.401 -22.969 -0.343 0.043 1.934 H7A Z3E 24 Z3E HA HA H 0 1 N N N Y N N -18.690 3.244 -23.622 3.768 0.547 0.214 HA Z3E 25 Z3E HB HB H 0 1 N N N N N N -15.809 4.238 -23.903 1.794 0.824 1.636 HB Z3E 26 Z3E HG2 HG2 H 0 1 N N N N N N -16.140 3.728 -26.335 1.777 2.778 -0.708 HG2 Z3E 27 Z3E HG2A HG2A H 0 0 N N N N N N -16.299 2.270 -25.299 1.093 3.087 0.906 HG2A Z3E 28 Z3E HG2B HG2B H 0 0 N N N N N N -17.767 3.070 -25.954 2.849 2.868 0.710 HG2B Z3E 29 Z3E HXT HXT H 0 1 N Y N Y N Y -17.446 0.229 -22.162 2.761 -2.790 1.053 HXT Z3E 30 # 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 Z3E C O DOUB N N 1 Z3E C CA SING N N 2 Z3E C OXT SING N N 3 Z3E N CA SING N N 4 Z3E N H2 SING N N 5 Z3E N H SING N N 6 Z3E C1 C2 DOUB Y N 7 Z3E C1 C6 SING Y N 8 Z3E C1 C7 SING N N 9 Z3E C2 C3 SING Y N 10 Z3E C2 H8 SING N N 11 Z3E C3 C4 DOUB Y N 12 Z3E C3 H3 SING N N 13 Z3E C4 C5 SING Y N 14 Z3E C4 H4 SING N N 15 Z3E C5 C6 DOUB Y N 16 Z3E C5 H5 SING N N 17 Z3E C6 H6 SING N N 18 Z3E C7 OG1 SING N N 19 Z3E C7 H7 SING N N 20 Z3E C7 H7A SING N N 21 Z3E CA CB SING N N 22 Z3E CA HA SING N N 23 Z3E CB OG1 SING N N 24 Z3E CB CG2 SING N N 25 Z3E CB HB SING N N 26 Z3E CG2 HG2 SING N N 27 Z3E CG2 HG2A SING N N 28 Z3E CG2 HG2B SING N N 29 Z3E OXT HXT SING N N 30 # 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 Z3E SMILES ACDLabs 12.01 "O=C(O)C(N)C(OCc1ccccc1)C" Z3E SMILES_CANONICAL CACTVS 3.370 "C[C@@H](OCc1ccccc1)[C@H](N)C(O)=O" Z3E SMILES CACTVS 3.370 "C[CH](OCc1ccccc1)[CH](N)C(O)=O" Z3E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]([C@@H](C(=O)O)N)OCc1ccccc1" Z3E SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)O)N)OCc1ccccc1" Z3E InChI InChI 1.03 "InChI=1S/C11H15NO3/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10+/m1/s1" Z3E InChIKey InChI 1.03 ONOURAAVVKGJNM-SCZZXKLOSA-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 Z3E "SYSTEMATIC NAME" ACDLabs 12.01 O-benzyl-L-threonine Z3E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3R)-2-azanyl-3-phenylmethoxy-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 Z3E "Create component" 2010-10-27 RCSB Z3E "Modify descriptor" 2011-06-04 RCSB Z3E "Modify backbone" 2023-11-03 PDBE Z3E "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id Z3E _pdbx_chem_comp_pcm.modified_residue_id THR _pdbx_chem_comp_pcm.type Benzylation _pdbx_chem_comp_pcm.category "Named protein modification" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #