data_2RX # _chem_comp.id 2RX _chem_comp.name O-thiophosphono-L-serine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H8 N O5 P S" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-14 _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 201.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2RX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4O21 _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 2RX N N N 0 1 N N N Y Y N 2.643 -10.872 18.798 2.191 1.796 0.484 N 2RX 1 2RX C C C 0 1 N N N Y N Y 3.859 -12.880 19.020 3.168 -0.370 -0.026 C 2RX 2 2RX O O O 0 1 N N N Y N Y 4.520 -12.501 18.069 3.903 0.213 -0.787 O 2RX 3 2RX CA CA C 0 1 N N S Y N N 2.578 -12.167 19.375 1.983 0.345 0.573 CA 2RX 4 2RX CB CB C 0 1 N N N N N N 1.367 -12.923 18.861 0.716 -0.037 -0.195 CB 2RX 5 2RX OG OG O 0 1 N N N N N N 1.301 -12.930 17.449 -0.421 0.547 0.443 OG 2RX 6 2RX P40 P40 P 0 1 N N N N N N 0.105 -12.173 16.731 -1.926 0.353 -0.097 P40 2RX 7 2RX S41 S41 S 0 1 N N N N N N -1.231 -11.541 18.160 -2.477 -1.687 0.064 S41 2RX 8 2RX O42 O42 O 0 1 N N N N N N 0.618 -10.960 15.989 -2.931 1.252 0.782 O42 2RX 9 2RX O43 O43 O 0 1 N N N N N N -0.630 -13.086 15.780 -1.999 0.773 -1.514 O43 2RX 10 2RX H H1 H 0 1 N N N Y Y N 3.446 -10.390 19.148 2.986 2.082 1.036 H1 2RX 11 2RX H2 H2 H 0 1 N Y N Y Y N 2.711 -10.953 17.804 2.294 2.089 -0.476 H2 2RX 12 2RX HA H5 H 0 1 N N N Y N N 2.507 -12.089 20.470 1.876 0.056 1.619 H5 2RX 13 2RX H6 H6 H 0 1 N N N N N N 0.458 -12.446 19.256 0.787 0.330 -1.219 H6 2RX 14 2RX H7 H7 H 0 1 N N N N N N 1.420 -13.962 19.218 0.610 -1.122 -0.204 H7 2RX 15 2RX H8 H8 H 0 1 N N N N N N -2.324 -12.140 17.791 -2.366 -1.927 1.383 H8 2RX 16 2RX H9 H9 H 0 1 N N N N N N 0.372 -11.021 15.073 -3.857 1.184 0.511 H9 2RX 17 2RX OXT O1 O 0 1 N Y N Y N Y ? ? ? 3.405 -1.653 0.287 O1 2RX 18 2RX HXT H3 H 0 1 N Y N Y N Y ? ? ? 4.177 -2.069 -0.122 H3 2RX 19 # 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 2RX O43 P40 DOUB N N 1 2RX O42 P40 SING N N 2 2RX P40 OG SING N N 3 2RX P40 S41 SING N N 4 2RX OG CB SING N N 5 2RX O C DOUB N N 6 2RX N CA SING N N 7 2RX CB CA SING N N 8 2RX C CA SING N N 9 2RX N H SING N N 10 2RX N H2 SING N N 11 2RX CA HA SING N N 12 2RX CB H6 SING N N 13 2RX CB H7 SING N N 14 2RX S41 H8 SING N N 15 2RX O42 H9 SING N N 16 2RX C OXT SING N N 17 2RX OXT HXT SING N N 18 # 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 2RX SMILES ACDLabs 12.01 "O=P(OCC(C(=O)O)N)(O)S" 2RX InChI InChI 1.03 "InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-9-10(7,8)11/h2H,1,4H2,(H,5,6)(H2,7,8,11)/t2-/m0/s1" 2RX InChIKey InChI 1.03 ZJBBSLCTZULSLL-REOHCLBHSA-N 2RX SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CO[P](O)(S)=O)C(O)=O" 2RX SMILES CACTVS 3.385 "N[CH](CO[P](O)(S)=O)C(O)=O" 2RX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](C(=O)O)N)OP(=O)(O)S" 2RX SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(=O)O)N)OP(=O)(O)S" # 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 2RX "SYSTEMATIC NAME" ACDLabs 12.01 O-thiophosphono-L-serine 2RX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-3-[oxidanyl(sulfanyl)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 2RX "Create component" 2014-01-14 RCSB 2RX "Initial release" 2014-05-28 RCSB 2RX "Modify backbone" 2023-11-03 PDBE #