data_OSE # _chem_comp.id OSE _chem_comp.name O-SULFO-L-SERINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O6 S" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-24 _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 185.156 _chem_comp.one_letter_code S _chem_comp.three_letter_code OSE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YLN _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 OSE N N N 0 1 N N N Y Y N 17.907 20.977 0.420 -1.027 -2.041 -1.535 N OSE 1 OSE CA CA C 0 1 N N S Y N N 19.029 20.150 -0.005 -0.469 -2.117 -0.207 CA OSE 2 OSE CB CB C 0 1 N N N N N N 19.390 20.439 -1.461 -0.564 -0.783 0.519 CB OSE 3 OSE OG OG O 0 1 N N N N N N 18.265 20.222 -2.303 -0.039 -0.928 1.833 OG OSE 4 OSE C C C 0 1 N N N Y N Y 20.259 20.311 0.865 -1.234 -3.187 0.543 C OSE 5 OSE O O O 0 1 N N N Y N Y 21.223 19.554 0.715 -2.430 -3.415 0.420 O OSE 6 OSE S S S 0 1 N N N N N N 17.643 18.836 -2.242 -0.016 0.356 2.843 S OSE 7 OSE O1S O1S O 0 1 N N N N N N 16.071 18.733 -2.067 0.791 1.388 2.219 O1S OSE 8 OSE O2S O2S O 0 1 N N N N N N 17.922 18.123 -3.653 -1.373 0.648 3.265 O2S OSE 9 OSE O3S O3S O 0 1 N N N N N N 17.857 17.613 -1.525 0.806 -0.192 4.141 O3S OSE 10 OSE OXT OXT O 0 1 N Y N Y N Y ? ? ? -0.443 -3.852 1.425 OXT OSE 11 OSE H H H 0 1 N N N Y Y N 17.103 20.870 -0.198 -2.004 -1.827 -1.642 H OSE 12 OSE H2 HN2 H 0 1 N Y N Y Y N 17.666 20.784 1.392 -0.492 -2.397 -2.309 H2 OSE 13 OSE HA HA H 0 1 N N N Y N N 18.689 19.094 0.102 0.572 -2.429 -0.348 HA OSE 14 OSE HB2 1HB H 0 1 N N N N N N 20.277 19.851 -1.793 -1.606 -0.457 0.608 HB2 OSE 15 OSE HB3 2HB H 0 1 N N N N N N 19.813 21.463 -1.589 0.000 -0.000 0.000 HB3 OSE 16 OSE H3S H3S H 0 1 N N N N N N 17.468 16.747 -1.487 0.477 -1.035 4.530 H3S OSE 17 OSE HXT HXT H 0 1 N Y N Y N Y 0.771 0.101 0.546 -0.898 -4.534 1.963 HXT OSE 18 # 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 OSE N CA SING N N 1 OSE N H SING N N 2 OSE N H2 SING N N 3 OSE CA CB SING N N 4 OSE CA C SING N N 5 OSE CA HA SING N N 6 OSE CB OG SING N N 7 OSE CB HB2 SING N N 8 OSE CB HB3 SING N N 9 OSE OG S SING N N 10 OSE C O DOUB N N 11 OSE C OXT SING N N 12 OSE S O1S DOUB N N 13 OSE S O2S DOUB N N 14 OSE S O3S SING N N 15 OSE O3S H3S SING N N 16 OSE OXT HXT SING N N 17 # 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 OSE SMILES ACDLabs 10.04 "O=S(=O)(O)OCC(C(=O)O)N" OSE SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CO[S](O)(=O)=O)C(O)=O" OSE SMILES CACTVS 3.341 "N[CH](CO[S](O)(=O)=O)C(O)=O" OSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)OS(=O)(=O)O" OSE SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)OS(=O)(=O)O" OSE InChI InChI 1.03 "InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1" OSE InChIKey InChI 1.03 LFZGUGJDVUUGLK-REOHCLBHSA-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 OSE "SYSTEMATIC NAME" ACDLabs 10.04 O-sulfo-L-serine OSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-sulfooxy-propanoic 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 OSE "Create component" 2005-02-24 RCSB OSE "Modify descriptor" 2011-06-04 RCSB OSE "Modify backbone" 2023-11-03 PDBE #