data_TIS
# 
_chem_comp.id                                    TIS 
_chem_comp.name                                  "O-(1,1-dihydroxyethyl)-L-serine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H11 N O5" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-28 
_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                        165.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TIS 
_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        3FYU 
_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 
TIS N    N    N 0 1 N N N Y Y N 15.094 48.895 0.239  1.439  1.853  0.335  N    TIS 1  
TIS CA   CA   C 0 1 N N S Y N N 15.590 49.269 -1.078 1.372  0.405  0.572  CA   TIS 2  
TIS CB   CB   C 0 1 N N N N N N 17.115 49.437 -0.975 0.122  -0.165 -0.101 CB   TIS 3  
TIS OG   OG   O 0 1 N N N N N N 17.728 49.872 -2.176 -1.044 0.374  0.524  OG   TIS 4  
TIS C    C    C 0 1 N N N Y N Y 15.209 48.200 -2.113 2.598  -0.255 -0.004 C    TIS 5  
TIS O    O    O 0 1 N N N Y N Y 14.026 48.021 -2.449 3.250  0.313  -0.848 O    TIS 6  
TIS C1T  C1T  C 0 1 N N N N N N 18.988 49.356 -2.679 -2.273 -0.097 -0.033 C1T  TIS 7  
TIS O1T  O1T  O 0 1 N N N N N N 20.063 49.722 -1.806 -2.335 0.256  -1.416 O1T  TIS 8  
TIS O2T  O2T  O 0 1 N N N N N N 18.922 47.937 -2.738 -2.342 -1.518 0.100  O2T  TIS 9  
TIS C2T  C2T  C 0 1 N N N N N N 19.239 49.920 -4.072 -3.447 0.543  0.710  C2T  TIS 10 
TIS H    HN   H 0 1 N N N Y Y N 15.862 48.809 0.873  1.482  2.056  -0.652 HN   TIS 11 
TIS H2   HNA  H 0 1 N Y N Y Y N 14.465 49.599 0.570  0.660  2.326  0.768  HNA  TIS 12 
TIS HA   HA   H 0 1 N N N Y N N 15.138 50.215 -1.412 1.326  0.214  1.644  HA   TIS 13 
TIS HB   HB   H 0 1 N N N N N N 17.323 50.186 -0.197 0.125  0.102  -1.158 HB   TIS 14 
TIS HBA  HBA  H 0 1 N N N N N N 17.532 48.446 -0.742 0.119  -1.251 -0.002 HBA  TIS 15 
TIS OXT  OXT  O 0 1 N Y N Y N Y 15.984 47.593 -2.557 2.967  -1.474 0.421  OXT  TIS 16 
TIS H2T  H2T  H 0 1 N N N N N N 19.299 51.017 -4.019 -3.395 1.627  0.609  H2T  TIS 17 
TIS H2TA H2TA H 0 0 N N N N N N 20.185 49.519 -4.465 -4.385 0.184  0.285  H2TA TIS 18 
TIS H2TB H2TB H 0 0 N N N N N N 18.413 49.631 -4.739 -3.400 0.274  1.765  H2TB TIS 19 
TIS H9   H9   H 0 1 N N N N N N 20.866 49.803 -2.308 -1.619 -0.116 -1.949 H9   TIS 20 
TIS H10  H10  H 0 1 N N N N N N 18.907 47.658 -3.646 -3.152 -1.907 -0.258 H10  TIS 21 
TIS HXT  HXT  H 0 1 N Y N Y N Y 15.595 46.983 -3.173 3.760  -1.857 0.022  HXT  TIS 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 
TIS N   CA   SING N N 1  
TIS N   H    SING N N 2  
TIS N   H2   SING N N 3  
TIS CA  CB   SING N N 4  
TIS CA  C    SING N N 5  
TIS CA  HA   SING N N 6  
TIS CB  OG   SING N N 7  
TIS CB  HB   SING N N 8  
TIS CB  HBA  SING N N 9  
TIS OG  C1T  SING N N 10 
TIS C   O    DOUB N N 11 
TIS C   OXT  SING N N 12 
TIS C1T O1T  SING N N 13 
TIS C1T O2T  SING N N 14 
TIS C1T C2T  SING N N 15 
TIS C2T H2T  SING N N 16 
TIS C2T H2TA SING N N 17 
TIS C2T H2TB SING N N 18 
TIS O1T H9   SING N N 19 
TIS O2T H10  SING N N 20 
TIS 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 
TIS SMILES           ACDLabs              10.04 "O=C(O)C(N)COC(O)(O)C"                                                            
TIS SMILES_CANONICAL CACTVS               3.341 "CC(O)(O)OC[C@H](N)C(O)=O"                                                        
TIS SMILES           CACTVS               3.341 "CC(O)(O)OC[CH](N)C(O)=O"                                                         
TIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(O)(O)OC[C@@H](C(=O)O)N"                                                       
TIS SMILES           "OpenEye OEToolkits" 1.5.0 "CC(O)(O)OCC(C(=O)O)N"                                                            
TIS InChI            InChI                1.03  "InChI=1S/C5H11NO5/c1-5(9,10)11-2-3(6)4(7)8/h3,9-10H,2,6H2,1H3,(H,7,8)/t3-/m0/s1" 
TIS InChIKey         InChI                1.03  DALCJGCDZOPHKZ-VKHMYHEASA-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 
TIS "SYSTEMATIC NAME" ACDLabs              10.04 "O-(1,1-dihydroxyethyl)-L-serine"                    
TIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1,1-dihydroxyethoxy)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 
TIS "Create component"  2009-01-28 RCSB 
TIS "Modify descriptor" 2011-06-04 RCSB 
TIS "Modify backbone"   2023-11-03 PDBE 
TIS "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            TIS 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_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      ? 
# 
