data_SXE # _chem_comp.id SXE _chem_comp.name "O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H19 N2 O5 P" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-13 _chem_comp.pdbx_modified_date 2019-05-06 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 254.221 _chem_comp.one_letter_code S _chem_comp.three_letter_code SXE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2JGF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 SXE N N N 0 1 N N N 25.690 12.535 14.280 0.869 3.530 7.066 N SXE 1 SXE CA CA C 0 1 N N S 26.759 12.828 13.321 0.599 3.636 5.653 CA SXE 2 SXE C C C 0 1 N N N 28.004 11.971 13.583 -0.879 3.924 5.496 C SXE 3 SXE O O O 0 1 N N N 27.943 10.759 13.379 -1.765 3.467 6.206 O SXE 4 SXE CB CB C 0 1 N N N 27.059 14.319 13.257 0.978 2.363 4.911 CB SXE 5 SXE OG OG O 0 1 N N N 27.847 14.686 12.115 0.654 2.509 3.539 OG SXE 6 SXE O1 O1 O 0 1 N N N 29.661 15.310 13.516 2.391 0.805 2.633 O1 SXE 7 SXE P1 P1 P 0 1 N N S 28.573 16.055 12.610 0.963 1.276 2.524 P1 SXE 8 SXE N1 N1 N 0 1 N N N 27.353 16.902 13.637 0.468 1.780 1.025 N1 SXE 9 SXE C1 C1 C 0 1 N N N 27.434 18.196 14.350 1.157 2.896 0.395 C1 SXE 10 SXE C3 C3 C 0 1 N N N 26.314 19.159 13.955 0.175 3.656 -0.484 C3 SXE 11 SXE C2 C2 C 0 1 N N N 27.382 18.037 15.864 2.333 2.359 -0.407 C2 SXE 12 SXE O2 O2 O 0 1 N N N 29.384 17.105 11.672 -0.077 0.133 3.034 O2 SXE 13 SXE C4 C4 C 0 1 N N N 29.165 18.527 11.708 -1.454 0.432 3.191 C4 SXE 14 SXE C5 C5 C 0 1 N N N 30.395 19.306 12.124 -2.176 -0.808 3.673 C5 SXE 15 SXE OXT OXT O 0 1 N Y N 29.117 12.570 14.010 -1.129 4.725 4.427 OXT SXE 16 SXE HN1 1HN H 0 1 N N N 26.015 12.634 15.242 1.129 2.636 7.446 HN1 SXE 17 SXE HN2 2HN H 0 1 N N N 24.862 13.105 14.106 0.598 4.285 7.672 HN2 SXE 18 SXE HA HA H 0 1 N N N 26.397 12.542 12.306 1.187 4.495 5.310 HA SXE 19 SXE HBC1 1HBC H 0 0 N N N 27.540 14.669 14.200 0.421 1.503 5.297 HBC1 SXE 20 SXE HBC2 2HBC H 0 0 N N N 26.118 14.916 13.299 2.049 2.149 4.998 HBC2 SXE 21 SXE HOT HOT H 0 1 N N N 29.888 12.039 14.172 -2.077 4.915 4.260 HOT SXE 22 SXE H1 H1 H 0 1 N N N 27.094 16.223 14.353 0.331 1.047 0.329 H1 SXE 23 SXE HB HB H 0 1 N N N 28.421 18.615 14.045 1.527 3.556 1.188 HB SXE 24 SXE H3C1 1H3C H 0 0 N N N 25.313 18.687 14.095 0.660 4.514 -0.960 H3C1 SXE 25 SXE H3C2 2H3C H 0 0 N N N 26.289 19.312 12.851 -0.235 3.014 -1.273 H3C2 SXE 26 SXE H3C3 3H3C H 0 0 N N N 26.375 20.134 14.492 -0.669 4.029 0.107 H3C3 SXE 27 SXE H2C1 1H2C H 0 0 N N N 28.171 17.334 16.220 3.025 1.808 0.239 H2C1 SXE 28 SXE H2C2 2H2C H 0 0 N N N 26.477 17.465 16.175 2.888 3.176 -0.880 H2C2 SXE 29 SXE H2C3 3H2C H 0 0 N N N 27.443 19.012 16.401 2.001 1.673 -1.194 H2C3 SXE 30 SXE H4C1 1H4C H 0 0 N N N 28.296 18.779 12.359 -1.558 1.244 3.917 H4C1 SXE 31 SXE H4C2 2H4C H 0 0 N N N 28.774 18.894 10.731 -1.855 0.760 2.227 H4C2 SXE 32 SXE H5C1 1H5C H 0 0 N N N 31.264 19.054 11.473 -3.244 -0.611 3.805 H5C1 SXE 33 SXE H5C2 2H5C H 0 0 N N N 30.786 18.939 13.101 -2.054 -1.628 2.959 H5C2 SXE 34 SXE H5C3 3H5C H 0 0 N N N 30.225 20.408 12.152 -1.760 -1.150 4.626 H5C3 SXE 35 # # 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 SXE N CA SING N N 1 SXE CA C SING N N 2 SXE C O DOUB N N 3 SXE CA CB SING N N 4 SXE CB OG SING N N 5 SXE OG P1 SING N N 6 SXE O1 P1 DOUB N N 7 SXE P1 N1 SING N N 8 SXE N1 C1 SING N N 9 SXE C1 C3 SING N N 10 SXE C1 C2 SING N N 11 SXE P1 O2 SING N N 12 SXE O2 C4 SING N N 13 SXE C4 C5 SING N N 14 SXE C OXT SING N N 15 SXE N HN1 SING N N 16 SXE N HN2 SING N N 17 SXE CA HA SING N N 18 SXE CB HBC1 SING N N 19 SXE CB HBC2 SING N N 20 SXE OXT HOT SING N N 21 SXE N1 H1 SING N N 22 SXE C1 HB SING N N 23 SXE C3 H3C1 SING N N 24 SXE C3 H3C2 SING N N 25 SXE C3 H3C3 SING N N 26 SXE C2 H2C1 SING N N 27 SXE C2 H2C2 SING N N 28 SXE C2 H2C3 SING N N 29 SXE C4 H4C1 SING N N 30 SXE C4 H4C2 SING N N 31 SXE C5 H5C1 SING N N 32 SXE C5 H5C2 SING N N 33 SXE C5 H5C3 SING N N 34 # # 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 SXE SMILES ACDLabs 10.04 "O=P(OCC)(OCC(N)C(=O)O)NC(C)C" SXE SMILES_CANONICAL CACTVS 3.341 "CCO[P@@](=O)(NC(C)C)OC[C@H](N)C(O)=O" SXE SMILES CACTVS 3.341 "CCO[P](=O)(NC(C)C)OC[CH](N)C(O)=O" SXE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCO[P@@](=O)(NC(C)C)OC[C@@H](C(=O)O)N" SXE SMILES "OpenEye OEToolkits" 1.5.0 "CCOP(=O)(NC(C)C)OCC(C(=O)O)N" SXE InChI InChI 1.03 "InChI=1S/C8H19N2O5P/c1-4-14-16(13,10-6(2)3)15-5-7(9)8(11)12/h6-7H,4-5,9H2,1-3H3,(H,10,13)(H,11,12)/t7-,16-/m0/s1" SXE InChIKey InChI 1.03 QLERCZZJSHOCQX-GYKQLYQFSA-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 SXE "SYSTEMATIC NAME" ACDLabs 10.04 "O-{(S)-ethoxy[(1-methylethyl)amino]phosphoryl}-L-serine" SXE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[ethoxy-(propan-2-ylamino)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 SXE "Create component" 2007-02-13 EBI SXE "Modify descriptor" 2011-06-04 RCSB SXE "Modify one letter code" 2019-05-06 EBI ##