data_PSE # _chem_comp.id PSE _chem_comp.name O-PHOSPHOETHANOLAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H10 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 171.089 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PSE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A25 _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 PSE N2 N2 N 0 1 N N N -9.100 34.701 16.380 1.528 -0.127 2.137 N2 PSE 1 PSE C2 C2 C 0 1 N N R -9.098 36.145 16.715 0.156 0.360 1.946 C2 PSE 2 PSE C1 C1 C 0 1 N N N -8.971 36.269 18.250 -0.753 -0.241 3.019 C1 PSE 3 PSE O1 O1 O 0 1 N N N -8.955 37.502 18.678 -0.285 0.148 4.312 O1 PSE 4 PSE C3 C3 C 0 1 N N N -10.389 36.798 16.219 -0.344 -0.056 0.561 C3 PSE 5 PSE O1P O1P O 0 1 N N N -11.460 35.938 16.643 0.504 0.504 -0.441 O1P PSE 6 PSE O2P O2P O 0 1 N N N -13.420 36.736 15.259 -1.466 0.517 -2.017 O2P PSE 7 PSE O3P O3P O 0 1 N N N -13.141 37.536 17.641 0.836 0.628 -3.046 O3P PSE 8 PSE O4P O4P O 0 1 N N N -13.705 35.149 17.158 -0.064 -1.579 -1.938 O4P PSE 9 PSE P P P 0 1 N N N -12.988 36.418 16.655 -0.078 0.028 -1.864 P PSE 10 PSE HN21 1HN2 H 0 0 N N N -9.183 34.619 15.366 2.067 0.207 1.353 HN21 PSE 11 PSE HN22 2HN2 H 0 0 N N N -9.818 34.178 16.881 1.492 -1.132 2.056 HN22 PSE 12 PSE H2 H2 H 0 1 N N N -8.245 36.666 16.220 0.142 1.447 2.025 H2 PSE 13 PSE H11 1H1 H 0 1 N N N -9.773 35.686 18.759 -1.771 0.121 2.877 H11 PSE 14 PSE H12 2H1 H 0 1 N N N -8.076 35.713 18.616 -0.739 -1.328 2.940 H12 PSE 15 PSE HO1 HO1 H 0 1 N N N -8.876 37.578 19.621 -0.884 -0.250 4.958 HO1 PSE 16 PSE H31 1H3 H 0 1 N N N -10.509 37.854 16.553 -0.331 -1.143 0.482 H31 PSE 17 PSE H32 2H3 H 0 1 N N N -10.390 37.001 15.122 -1.363 0.305 0.419 H32 PSE 18 PSE HO3 HO3 H 0 1 N N N -14.047 37.820 17.648 0.453 0.319 -3.879 HO3 PSE 19 PSE HO4 HO4 H 0 1 N N N -14.611 35.433 17.165 0.856 -1.856 -1.834 HO4 PSE 20 # 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 PSE N2 C2 SING N N 1 PSE N2 HN21 SING N N 2 PSE N2 HN22 SING N N 3 PSE C2 C1 SING N N 4 PSE C2 C3 SING N N 5 PSE C2 H2 SING N N 6 PSE C1 O1 SING N N 7 PSE C1 H11 SING N N 8 PSE C1 H12 SING N N 9 PSE O1 HO1 SING N N 10 PSE C3 O1P SING N N 11 PSE C3 H31 SING N N 12 PSE C3 H32 SING N N 13 PSE O1P P SING N N 14 PSE O2P P DOUB N N 15 PSE O3P P SING N N 16 PSE O3P HO3 SING N N 17 PSE O4P P SING N N 18 PSE O4P HO4 SING N N 19 # 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 PSE SMILES ACDLabs 10.04 "O=P(O)(O)OCC(N)CO" PSE SMILES_CANONICAL CACTVS 3.341 "N[C@H](CO)CO[P](O)(O)=O" PSE SMILES CACTVS 3.341 "N[CH](CO)CO[P](O)(O)=O" PSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@H](COP(=O)(O)O)N)O" PSE SMILES "OpenEye OEToolkits" 1.5.0 "C(C(COP(=O)(O)O)N)O" PSE InChI InChI 1.03 "InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/t3-/m1/s1" PSE InChIKey InChI 1.03 WDWYJNPKBKWDBL-GSVOUGTGSA-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 PSE "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-amino-3-hydroxypropyl dihydrogen phosphate" PSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-amino-3-hydroxy-propyl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PSE "Create component" 1999-07-08 EBI PSE "Modify descriptor" 2011-06-04 RCSB #