data_HG3 # _chem_comp.id HG3 _chem_comp.name "[(2~{R})-2,3,3-tris(oxidanyl)propyl] dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H9 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-11 _chem_comp.pdbx_modified_date 2017-01-13 _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 188.073 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HG3 _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 5LNW _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 HG3 O3P O1 O 0 1 N N N -15.137 -28.533 -47.994 -3.273 -1.175 0.160 O3P HG3 1 HG3 P P1 P 0 1 N N N -14.510 -27.246 -48.463 -2.232 0.050 0.068 P HG3 2 HG3 O1P O2 O 0 1 N N N -13.159 -27.061 -47.807 -2.429 0.818 -1.333 O1P HG3 3 HG3 O2P O3 O 0 1 N N N -15.405 -26.081 -48.118 -2.477 0.990 1.185 O2P HG3 4 HG3 O4P O4 O 0 1 N N N -14.329 -27.301 -50.062 -0.728 -0.516 0.163 O4P HG3 5 HG3 C3 C1 C 0 1 N N N -13.606 -26.304 -50.785 0.421 0.333 0.217 C3 HG3 6 HG3 C2 C2 C 0 1 N N R -13.859 -26.501 -52.278 1.685 -0.525 0.302 C2 HG3 7 HG3 O O5 O 0 1 N N N -15.174 -26.035 -52.612 1.829 -1.282 -0.901 O HG3 8 HG3 C1 C3 C 0 1 N N N -12.847 -25.743 -53.129 2.904 0.381 0.485 C1 HG3 9 HG3 O1A O6 O 0 1 N N N -11.522 -26.052 -52.684 4.085 -0.420 0.565 O1A HG3 10 HG3 O1 O7 O 0 1 N N N -13.011 -26.136 -54.498 3.007 1.271 -0.629 O1 HG3 11 HG3 H1 H1 H 0 1 N N N -15.970 -28.346 -47.576 -4.201 -0.908 0.109 H1 HG3 12 HG3 H2 H2 H 0 1 N N N -13.155 -26.249 -47.314 -2.284 0.262 -2.110 H2 HG3 13 HG3 H3 H3 H 0 1 N N N -12.531 -26.402 -50.576 0.460 0.948 -0.682 H3 HG3 14 HG3 H4 H4 H 0 1 N N N -13.949 -25.304 -50.480 0.357 0.975 1.095 H4 HG3 15 HG3 H5 H5 H 0 1 N N N -13.775 -27.574 -52.508 1.607 -1.204 1.151 H5 HG3 16 HG3 H6 H6 H 0 1 N N N -15.817 -26.499 -52.089 1.905 -0.741 -1.699 H6 HG3 17 HG3 H7 H7 H 0 1 N N N -11.423 -25.788 -51.777 4.899 0.089 0.681 H7 HG3 18 HG3 H8 H8 H 0 1 N N N -13.892 -25.927 -54.784 3.108 0.825 -1.481 H8 HG3 19 HG3 H9 H9 H 0 1 N N N -13.036 -24.664 -53.024 2.794 0.958 1.403 H9 HG3 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 HG3 O1 C1 SING N N 1 HG3 C1 O1A SING N N 2 HG3 C1 C2 SING N N 3 HG3 O C2 SING N N 4 HG3 C2 C3 SING N N 5 HG3 C3 O4P SING N N 6 HG3 O4P P SING N N 7 HG3 P O2P DOUB N N 8 HG3 P O3P SING N N 9 HG3 P O1P SING N N 10 HG3 O3P H1 SING N N 11 HG3 O1P H2 SING N N 12 HG3 C3 H3 SING N N 13 HG3 C3 H4 SING N N 14 HG3 C2 H5 SING N N 15 HG3 O H6 SING N N 16 HG3 O1A H7 SING N N 17 HG3 O1 H8 SING N N 18 HG3 C1 H9 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 HG3 InChI InChI 1.03 "InChI=1S/C3H9O7P/c4-2(3(5)6)1-10-11(7,8)9/h2-6H,1H2,(H2,7,8,9)/t2-/m1/s1" HG3 InChIKey InChI 1.03 TWWJQBIRJNUHBT-UWTATZPHSA-N HG3 SMILES_CANONICAL CACTVS 3.385 "OC(O)[C@H](O)CO[P](O)(O)=O" HG3 SMILES CACTVS 3.385 "OC(O)[CH](O)CO[P](O)(O)=O" HG3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C([C@H](C(O)O)O)OP(=O)(O)O" HG3 SMILES "OpenEye OEToolkits" 2.0.5 "C(C(C(O)O)O)OP(=O)(O)O" # 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 HG3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(2~{R})-2,3,3-tris(oxidanyl)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 HG3 "Create component" 2016-08-11 EBI HG3 "Initial release" 2017-01-18 RCSB #