data_T8L # _chem_comp.id T8L _chem_comp.name Thio-phosohothreonine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H10 N O5 P S" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-22 _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 215.165 _chem_comp.one_letter_code T _chem_comp.three_letter_code T8L _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 6FD3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 T8L N N N 0 1 N N N Y Y N -11.675 83.644 -5.321 2.741 0.891 -0.944 N T8L 1 T8L CA CA C 0 1 N N S Y N N -10.503 82.791 -5.675 2.126 0.301 0.253 CA T8L 2 T8L C C C 0 1 N N N Y N Y -9.706 82.429 -4.458 1.725 -1.122 -0.038 C T8L 3 T8L O O O 0 1 N N N Y N Y -9.453 83.314 -3.607 1.586 -1.489 -1.180 O T8L 4 T8L CB CB C 0 1 N N R N N N -9.611 83.492 -6.689 0.888 1.111 0.642 CB T8L 5 T8L OG1 OG1 O 0 1 N N N N N N -10.419 83.850 -7.801 -0.099 0.996 -0.385 OG1 T8L 6 T8L CG2 CG2 C 0 1 N N N N N N -8.460 82.605 -7.160 1.274 2.581 0.816 CG2 T8L 7 T8L O1P O1P O 0 1 N N N N N N -11.522 85.526 -9.290 -2.219 1.119 0.978 O1P T8L 8 T8L O2P O2P O 0 1 N N N N N N -10.769 86.249 -7.025 -2.450 0.529 -1.465 O2P T8L 9 T8L P P P 0 1 N N N N N N -10.453 85.391 -8.225 -1.566 0.384 -0.127 P T8L 10 T8L S1 S1 S 0 1 N N N N N N -8.565 85.829 -8.951 -1.396 -1.665 0.389 S1 T8L 11 T8L H H1 H 0 1 N N N Y Y N -12.247 83.166 -4.655 2.096 0.889 -1.720 H1 T8L 12 T8L H2 H2 H 0 1 N Y N Y Y N -11.354 84.505 -4.927 3.077 1.823 -0.756 H2 T8L 13 T8L HA H4 H 0 1 N N N Y N N -10.875 81.863 -6.133 2.843 0.316 1.074 H4 T8L 14 T8L H6 H6 H 0 1 N N N N N N -9.190 84.395 -6.223 0.483 0.728 1.579 H6 T8L 15 T8L H7 H7 H 0 1 N N N N N N -7.834 82.328 -6.299 0.392 3.158 1.093 H7 T8L 16 T8L H8 H8 H 0 1 N N N N N N -8.866 81.695 -7.627 2.027 2.669 1.600 H8 T8L 17 T8L H9 H9 H 0 1 N N N N N N -7.851 83.153 -7.894 1.679 2.964 -0.121 H9 T8L 18 T8L H10 H10 H 0 1 N N N N N N -11.585 86.712 -7.172 -2.080 0.071 -2.232 H10 T8L 19 T8L H11 H11 H 0 1 N N N N N N -8.814 86.119 -10.194 -2.675 -2.038 0.573 H11 T8L 20 T8L OXT O1 O 0 1 N Y N Y N Y -9.322 81.161 -4.333 1.521 -1.982 0.973 O1 T8L 21 T8L HXT H3 H 0 1 N Y N Y N Y -8.843 81.053 -3.519 1.265 -2.884 0.737 H3 T8L 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 T8L O1P P DOUB N N 1 T8L S1 P SING N N 2 T8L P OG1 SING N N 3 T8L P O2P SING N N 4 T8L OG1 CB SING N N 5 T8L CG2 CB SING N N 6 T8L CB CA SING N N 7 T8L CA N SING N N 8 T8L CA C SING N N 9 T8L C O DOUB N N 10 T8L N H SING N N 11 T8L N H2 SING N N 12 T8L CA HA SING N N 13 T8L CB H6 SING N N 14 T8L CG2 H7 SING N N 15 T8L CG2 H8 SING N N 16 T8L CG2 H9 SING N N 17 T8L O2P H10 SING N N 18 T8L S1 H11 SING N N 19 T8L C OXT SING N N 20 T8L 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 T8L InChI InChI 1.03 "InChI=1S/C4H10NO5PS/c1-2(3(5)4(6)7)10-11(8,9)12/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,12)/t2-,3+/m1/s1" T8L InChIKey InChI 1.03 LFCYSCKHAHWWSG-GBXIJSLDSA-N T8L SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O[P](O)(S)=O)[C@H](N)C(O)=O" T8L SMILES CACTVS 3.385 "C[CH](O[P](O)(S)=O)[CH](N)C(O)=O" T8L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)S" T8L SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C(=O)O)N)OP(=O)(O)S" # _pdbx_chem_comp_identifier.comp_id T8L _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{R})-2-azanyl-3-[oxidanyl(sulfanyl)phosphoryl]oxy-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 T8L "Create component" 2017-12-22 EBI T8L "Initial release" 2018-01-03 RCSB T8L "Modify backbone" 2023-11-03 PDBE #