data_X3X # _chem_comp.id X3X _chem_comp.name "bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms diglycerolphosphate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 246.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X3X _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 4N6K _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 X3X O3 O3 O 0 1 N N N 25.562 22.089 25.119 -6.009 -1.092 -0.440 O3 X3X 1 X3X C3 C3 C 0 1 N N N 25.686 23.413 24.596 -5.073 -0.055 -0.137 C3 X3X 2 X3X C2 C2 C 0 1 N N S 26.836 23.592 23.594 -3.654 -0.627 -0.156 C2 X3X 3 X3X O2 O2 O 0 1 N N N 26.868 22.576 22.634 -3.513 -1.583 0.897 O2 X3X 4 X3X C1 C1 C 0 1 N N N 28.137 23.641 24.333 -2.645 0.506 0.045 C1 X3X 5 X3X O1 O1 O 0 1 N N N 29.206 24.129 23.468 -1.319 -0.009 -0.088 O1 X3X 6 X3X PAO PAO P 0 1 N N N 30.387 24.953 24.180 -0.003 0.907 0.062 PAO X3X 7 X3X OAF OAF O 0 1 N N N 30.614 24.454 25.573 0.034 1.992 -1.127 OAF X3X 8 X3X OAA OAA O 0 1 N N N 31.502 24.867 23.259 -0.035 1.606 1.366 OAA X3X 9 X3X O6 O6 O 0 1 N N N 29.865 26.394 24.307 1.309 -0.022 -0.018 O6 X3X 10 X3X C6 C6 C 0 1 N N N 29.544 27.122 23.097 2.632 0.481 0.186 C6 X3X 11 X3X C5 C5 C 0 1 N N S 29.699 28.615 23.292 3.639 -0.661 0.041 C5 X3X 12 X3X O5 O5 O 0 1 N N N 29.083 29.273 22.173 3.621 -1.143 -1.305 O5 X3X 13 X3X C4 C4 C 0 1 N N N 29.213 29.159 24.648 5.041 -0.151 0.381 C4 X3X 14 X3X O4 O4 O 0 1 N N N 29.310 30.586 24.820 5.963 -1.243 0.358 O4 X3X 15 X3X H1 H1 H 0 1 N N N 24.834 22.056 25.728 -6.931 -0.800 -0.446 H1 X3X 16 X3X H2 H2 H 0 1 N N N 25.852 24.102 25.438 -5.155 0.737 -0.882 H2 X3X 17 X3X H3 H3 H 0 1 N N N 24.745 23.673 24.090 -5.288 0.352 0.851 H3 X3X 18 X3X H4 H4 H 0 1 N N N 26.692 24.561 23.094 -3.470 -1.112 -1.114 H4 X3X 19 X3X H5 H5 H 0 1 N N N 26.039 22.552 22.170 -3.662 -1.220 1.781 H5 X3X 20 X3X H6 H6 H 0 1 N N N 28.391 22.630 24.684 -2.812 1.278 -0.706 H6 X3X 21 X3X H7 H7 H 0 1 N N N 28.036 24.315 25.197 -2.771 0.933 1.039 H7 X3X 22 X3X H8 H8 H 0 1 N N N 31.505 24.136 25.655 0.056 1.604 -2.013 H8 X3X 23 X3X H9 H9 H 0 1 N N N 28.504 26.904 22.814 2.846 1.251 -0.554 H9 X3X 24 X3X H10 H10 H 0 1 N N N 30.219 26.794 22.293 2.708 0.907 1.187 H10 X3X 25 X3X H11 H11 H 0 1 N N N 30.778 28.826 23.245 3.372 -1.471 0.720 H11 X3X 26 X3X H12 H12 H 0 1 N N N 29.167 30.214 22.273 3.850 -0.475 -1.965 H12 X3X 27 X3X H13 H13 H 0 1 N N N 28.157 28.875 24.767 5.344 0.596 -0.352 H13 X3X 28 X3X H14 H14 H 0 1 N N N 29.812 28.682 25.438 5.033 0.297 1.375 H14 X3X 29 X3X H15 H15 H 0 1 N N N 28.989 30.824 25.682 6.874 -0.992 0.565 H15 X3X 30 # # 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 X3X O5 C5 SING N N 1 X3X O2 C2 SING N N 2 X3X C6 C5 SING N N 3 X3X C6 O6 SING N N 4 X3X OAA PAO DOUB N N 5 X3X C5 C4 SING N N 6 X3X O1 PAO SING N N 7 X3X O1 C1 SING N N 8 X3X C2 C1 SING N N 9 X3X C2 C3 SING N N 10 X3X PAO O6 SING N N 11 X3X PAO OAF SING N N 12 X3X C3 O3 SING N N 13 X3X C4 O4 SING N N 14 X3X O3 H1 SING N N 15 X3X C3 H2 SING N N 16 X3X C3 H3 SING N N 17 X3X C2 H4 SING N N 18 X3X O2 H5 SING N N 19 X3X C1 H6 SING N N 20 X3X C1 H7 SING N N 21 X3X OAF H8 SING N N 22 X3X C6 H9 SING N N 23 X3X C6 H10 SING N N 24 X3X C5 H11 SING N N 25 X3X O5 H12 SING N N 26 X3X C4 H13 SING N N 27 X3X C4 H14 SING N N 28 X3X O4 H15 SING N N 29 # # 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 X3X SMILES ACDLabs 12.01 "O=P(OCC(O)CO)(OCC(O)CO)O" X3X InChI InChI 1.03 "InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6-/m0/s1" X3X InChIKey InChI 1.03 LLCSXHMJULHSJN-WDSKDSINSA-N X3X SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)CO[P](O)(=O)OC[C@@H](O)CO" X3X SMILES CACTVS 3.385 "OC[CH](O)CO[P](O)(=O)OC[CH](O)CO" X3X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](COP(=O)(O)OC[C@H](CO)O)O)O" X3X SMILES "OpenEye OEToolkits" 1.7.6 "C(C(COP(=O)(O)OCC(CO)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 X3X "SYSTEMATIC NAME" ACDLabs 12.01 "bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate" X3X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "bis[(2S)-2,3-bis(oxidanyl)propyl] hydrogen 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 X3X "Create component" 2013-10-14 RCSB X3X "Initial release" 2013-11-13 RCSB X3X "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id X3X _pdbx_chem_comp_synonyms.name diglycerolphosphate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##