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 2020-06-17 _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 # # 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.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 52.454 48.335 -1.840 -2.260 1.945 0.034 N MIR 1 MIR CA CA C 0 1 N N S 53.073 48.413 -3.135 -2.334 0.573 -0.486 CA MIR 2 MIR CB CB C 0 1 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 55.228 49.140 -2.269 0.046 0.218 -0.263 OG MIR 4 MIR P P P 0 1 N N S 55.331 50.007 -0.977 1.437 -0.437 0.218 P MIR 5 MIR O1P O1P O 0 1 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 56.002 51.333 -1.457 1.479 -0.474 1.696 O2P MIR 7 MIR O3P O3P O 0 1 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 56.171 48.152 0.616 4.027 0.186 0.010 C1 MIR 9 MIR C2 C2 C 0 1 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 53.618 47.138 -3.647 -3.678 -0.020 -0.150 C MIR 11 MIR O O O 0 1 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 53.866 46.140 -2.786 -4.137 -1.076 -0.839 OXT MIR 13 MIR HN HN H 0 1 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 51.866 49.132 -1.703 -2.378 1.959 1.036 HNA MIR 15 MIR HA HA H 0 1 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 54.601 49.483 -4.231 -1.307 -0.215 1.236 HB MIR 17 MIR HBA HBA H 0 1 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 54.055 50.278 0.712 1.531 -1.986 -1.326 HO1P MIR 19 MIR H1 H1 H 0 1 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 55.414 47.516 0.133 4.298 -0.818 -0.317 H1A MIR 21 MIR H2 H2 H 0 1 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 58.223 48.091 1.309 4.662 2.212 -0.353 H2A MIR 23 MIR H2B H2B H 0 1 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 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 # _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 ? ##