data_D5X # _chem_comp.id D5X _chem_comp.name "(2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-27 _chem_comp.pdbx_modified_date 2013-11-01 _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 230.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D5X _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 4L4Z _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 D5X O3P O3P O 0 1 N N N -38.016 24.118 -4.532 3.956 0.732 -1.091 O3P D5X 1 D5X P P P 0 1 N N N -38.406 22.544 -4.480 2.970 -0.042 -0.080 P D5X 2 D5X O2P O2P O 0 1 N N N -39.873 22.405 -4.913 3.186 -1.502 -0.201 O2P D5X 3 D5X O1P O1P O 0 1 N N N -38.177 21.948 -3.090 3.277 0.423 1.430 O1P D5X 4 D5X O5 O5 O 0 1 N N N -37.632 21.622 -5.379 1.442 0.306 -0.449 O5 D5X 5 D5X C5 C5 C 0 1 N N N -36.231 21.795 -5.521 0.326 -0.307 0.200 C5 D5X 6 D5X C4 C4 C 0 1 N N S -35.533 20.570 -4.973 -0.973 0.248 -0.387 C4 D5X 7 D5X O4 O4 O 0 1 N N N -35.745 20.705 -3.576 -1.077 1.640 -0.082 O4 D5X 8 D5X C3 C3 C 0 1 N N N -34.066 20.645 -5.424 -2.165 -0.496 0.217 C3 D5X 9 D5X O3 O3 O 0 1 N N N -33.730 20.208 -6.723 -2.125 -1.867 -0.185 O3 D5X 10 D5X "O3'" "O3'" O 0 1 N N N -33.124 21.379 -4.742 -2.104 -0.416 1.642 "O3'" D5X 11 D5X C2 C2 C 0 1 N N N -33.547 19.319 -4.730 -3.447 0.131 -0.267 C2 D5X 12 D5X O2 O2 O 0 1 N N N -33.616 18.183 -5.240 -4.284 -0.548 -0.813 O2 D5X 13 D5X C1 C1 C 0 1 N N N -32.817 19.458 -3.360 -3.686 1.606 -0.071 C1 D5X 14 D5X H1 H1 H 0 1 N N N -38.769 24.622 -4.817 4.894 0.568 -0.927 H1 D5X 15 D5X H2 H2 H 0 1 N N N -38.995 21.601 -2.755 3.156 1.370 1.583 H2 D5X 16 D5X H3 H3 H 0 1 N N N -35.979 21.920 -6.585 0.363 -1.385 0.045 H3 D5X 17 D5X H4 H4 H 0 1 N N N -35.909 22.686 -4.961 0.363 -0.092 1.268 H4 D5X 18 D5X H5 H5 H 0 1 N N N -36.001 19.656 -5.368 -0.970 0.112 -1.469 H5 D5X 19 D5X H6 H6 H 0 1 N N N -35.341 19.975 -3.122 -1.085 1.836 0.865 H6 D5X 20 D5X H7 H7 H 0 1 N N N -33.549 19.275 -6.707 -2.162 -1.997 -1.143 H7 D5X 21 D5X H8 H8 H 0 1 N N N -33.463 21.614 -3.886 -2.128 0.487 1.987 H8 D5X 22 D5X H9 H9 H 0 1 N N N -32.454 18.472 -3.036 -3.306 2.154 -0.933 H9 D5X 23 D5X H10 H10 H 0 1 N N N -31.965 20.146 -3.467 -4.755 1.791 0.035 H10 D5X 24 D5X H11 H11 H 0 1 N N N -33.517 19.855 -2.610 -3.169 1.941 0.829 H11 D5X 25 # 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 D5X O3 C3 SING N N 1 D5X C5 O5 SING N N 2 D5X C5 C4 SING N N 3 D5X C3 C4 SING N N 4 D5X C3 "O3'" SING N N 5 D5X C3 C2 SING N N 6 D5X O5 P SING N N 7 D5X O2 C2 DOUB N N 8 D5X C4 O4 SING N N 9 D5X O2P P DOUB N N 10 D5X C2 C1 SING N N 11 D5X O3P P SING N N 12 D5X P O1P SING N N 13 D5X O3P H1 SING N N 14 D5X O1P H2 SING N N 15 D5X C5 H3 SING N N 16 D5X C5 H4 SING N N 17 D5X C4 H5 SING N N 18 D5X O4 H6 SING N N 19 D5X O3 H7 SING N N 20 D5X "O3'" H8 SING N N 21 D5X C1 H9 SING N N 22 D5X C1 H10 SING N N 23 D5X C1 H11 SING N N 24 # 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 D5X SMILES ACDLabs 12.01 "O=P(OCC(O)C(O)(O)C(=O)C)(O)O" D5X InChI InChI 1.03 "InChI=1S/C5H11O8P/c1-3(6)5(8,9)4(7)2-13-14(10,11)12/h4,7-9H,2H2,1H3,(H2,10,11,12)/t4-/m0/s1" D5X InChIKey InChI 1.03 FWCIRYJUXQBEHG-BYPYZUCNSA-N D5X SMILES_CANONICAL CACTVS 3.385 "CC(=O)C(O)(O)[C@@H](O)CO[P](O)(O)=O" D5X SMILES CACTVS 3.385 "CC(=O)C(O)(O)[CH](O)CO[P](O)(O)=O" D5X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)C([C@H](COP(=O)(O)O)O)(O)O" D5X SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)C(C(COP(=O)(O)O)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 D5X "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2,3,3-trihydroxy-4-oxopentyl dihydrogen phosphate" D5X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-2,3,3-tris(oxidanyl)-4-oxidanylidene-pentyl] 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 D5X "Create component" 2013-06-27 RCSB D5X "Initial release" 2013-11-06 RCSB #