data_MIR
# 
_chem_comp.id                                    MIR 
_chem_comp.name                                  Monoethylphosphorylserine 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H12 N O6 P" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         "O-[(S)-ethoxy(hydroxy)phosphoryl]-L-serine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-04 
_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                        213.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MIR 
_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        3HP4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              N 
# 
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 
MIR N    N    N 0 1 N N N N N N 52.454 48.335 -1.840 -2.260 1.945  0.034  N    MIR 1  
MIR CA   CA   C 0 1 N N S N N N 53.073 48.413 -3.135 -2.334 0.573  -0.486 CA   MIR 2  
MIR CB   CB   C 0 1 N N N N N N 54.183 49.467 -3.214 -1.230 -0.274 0.151  CB   MIR 3  
MIR OG   OG   O 0 1 N N N N N N 55.228 49.140 -2.269 0.046  0.218  -0.263 OG   MIR 4  
MIR P    P    P 0 1 N N S N N N 55.331 50.007 -0.977 1.437  -0.437 0.218  P    MIR 5  
MIR O1P  O1P  O 0 1 N N N N N N 53.913 50.234 -0.226 1.552  -1.935 -0.361 O1P  MIR 6  
MIR O2P  O2P  O 0 1 N N N N N N 56.002 51.333 -1.457 1.479  -0.474 1.696  O2P  MIR 7  
MIR O3P  O3P  O 0 1 N N N N N N 56.447 49.335 -0.131 2.665  0.447  -0.333 O3P  MIR 8  
MIR C1   C1   C 0 1 N N N N N N 56.171 48.152 0.616  4.027  0.186  0.010  C1   MIR 9  
MIR C2   C2   C 0 1 N N N N N N 57.536 47.456 0.731  4.932  1.208  -0.680 C2   MIR 10 
MIR C    C    C 0 1 N N N N N N 53.618 47.138 -3.647 -3.678 -0.020 -0.150 C    MIR 11 
MIR O    O    O 0 1 N N N N N N 53.789 47.044 -4.860 -4.343 0.456  0.740  O    MIR 12 
MIR OXT  OXT  O 0 1 N N N N N N 53.866 46.140 -2.786 -4.137 -1.076 -0.839 OXT  MIR 13 
MIR HN   HN   H 0 1 N N N N N N 53.161 48.317 -1.133 -2.937 2.540  -0.419 HN   MIR 14 
MIR HNA  HNA  H 0 1 N N N N N N 51.866 49.132 -1.703 -2.378 1.959  1.036  HNA  MIR 15 
MIR HA   HA   H 0 1 N N N N N N 52.228 48.705 -3.776 -2.203 0.586  -1.568 HA   MIR 16 
MIR HB   HB   H 0 1 N N N N N N 54.601 49.483 -4.231 -1.307 -0.215 1.236  HB   MIR 17 
MIR HBA  HBA  H 0 1 N N N N N N 53.767 50.456 -2.972 -1.339 -1.311 -0.166 HBA  MIR 18 
MIR HO1P HO1P H 0 0 N N N N N N 54.055 50.278 0.712  1.531  -1.986 -1.326 HO1P MIR 19 
MIR H1   H1   H 0 1 N N N N N N 55.760 48.392 1.608  4.151  0.262  1.090  H1   MIR 20 
MIR H1A  H1A  H 0 1 N N N N N N 55.414 47.516 0.133  4.298  -0.818 -0.317 H1A  MIR 21 
MIR H2   H2   H 0 1 N N N N N N 57.949 47.290 -0.275 4.808  1.132  -1.760 H2   MIR 22 
MIR H2A  H2A  H 0 1 N N N N N N 58.223 48.091 1.309  4.662  2.212  -0.353 H2A  MIR 23 
MIR H2B  H2B  H 0 1 N N N N N N 57.412 46.489 1.241  5.971  1.008  -0.419 H2B  MIR 24 
MIR HOXT HOXT H 0 0 N N N N N N 54.183 45.382 -3.262 -5.005 -1.421 -0.587 HOXT MIR 25 
# 
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 
MIR CA  N    SING N N 1  
MIR N   HN   SING N N 2  
MIR N   HNA  SING N N 3  
MIR C   CA   SING N N 4  
MIR CB  CA   SING N N 5  
MIR CA  HA   SING N N 6  
MIR CB  OG   SING N N 7  
MIR CB  HB   SING N N 8  
MIR CB  HBA  SING N N 9  
MIR OG  P    SING N N 10 
MIR O2P P    DOUB N N 11 
MIR P   O1P  SING N N 12 
MIR P   O3P  SING N N 13 
MIR O1P HO1P SING N N 14 
MIR O3P C1   SING N N 15 
MIR C1  C2   SING N N 16 
MIR C1  H1   SING N N 17 
MIR C1  H1A  SING N N 18 
MIR C2  H2   SING N N 19 
MIR C2  H2A  SING N N 20 
MIR C2  H2B  SING N N 21 
MIR O   C    DOUB N N 22 
MIR C   OXT  SING N N 23 
MIR OXT HOXT SING N N 24 
# 
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 
MIR SMILES           ACDLabs              10.04 "O=P(OCC)(OCC(N)C(=O)O)O"                                                                     
MIR SMILES_CANONICAL CACTVS               3.341 "CCO[P@@](O)(=O)OC[C@H](N)C(O)=O"                                                             
MIR SMILES           CACTVS               3.341 "CCO[P](O)(=O)OC[CH](N)C(O)=O"                                                                
MIR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCO[P@](=O)(O)OC[C@@H](C(=O)O)N"                                                             
MIR SMILES           "OpenEye OEToolkits" 1.5.0 "CCOP(=O)(O)OCC(C(=O)O)N"                                                                     
MIR InChI            InChI                1.03  "InChI=1S/C5H12NO6P/c1-2-11-13(9,10)12-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1" 
MIR InChIKey         InChI                1.03  ULHXUTHSGPNKSO-BYPYZUCNSA-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 
MIR "SYSTEMATIC NAME" ACDLabs              10.04 "O-[(S)-ethoxy(hydroxy)phosphoryl]-L-serine"                   
MIR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(ethoxy-hydroxy-phosphoryl)oxy-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 
MIR "Create component"  2009-06-04 RCSB 
MIR "Modify descriptor" 2011-06-04 RCSB 
MIR "Modify synonyms"   2020-06-05 PDBE 
MIR "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      MIR 
_pdbx_chem_comp_synonyms.name         "O-[(S)-ethoxy(hydroxy)phosphoryl]-L-serine" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
