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                    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                        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 
_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 
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 
OSE "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            OSE 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               Sulfation 
_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     PTM-0284 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
