data_26T # _chem_comp.id 26T _chem_comp.name "(3R)-3-hydroxy-2,4-dioxopentyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 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 2014-03-18 _chem_comp.pdbx_modified_date 2014-09-12 _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 212.095 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 26T _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 4P2V _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 26T C01 C1 C 0 1 N N N 9.455 -53.006 -34.384 2.539 2.197 -0.194 C01 26T 1 26T C02 C2 C 0 1 N N N 7.937 -52.998 -34.219 3.095 0.821 0.064 C02 26T 2 26T C03 C3 C 0 1 N N R 7.270 -53.099 -32.854 2.525 -0.370 -0.663 C03 26T 3 26T C04 C4 C 0 1 N N N 6.077 -54.118 -32.822 1.185 -0.726 -0.071 C04 26T 4 26T C05 C5 C 0 1 N N N 6.087 -55.375 -31.896 -0.043 0.054 -0.464 C05 26T 5 26T O06 O1 O 0 1 N N N 6.318 -56.439 -32.652 -1.180 -0.469 0.226 O06 26T 6 26T P07 P1 P 0 1 N N N 7.682 -57.624 -32.167 -2.665 0.126 0.045 P07 26T 7 26T O08 O2 O 0 1 N N N 6.930 -58.452 -31.151 -3.161 -0.118 -1.467 O08 26T 8 26T O09 O3 O 0 1 N N N 8.699 -56.663 -31.598 -3.668 -0.614 1.064 O09 26T 9 26T O10 O4 O 0 1 N N N 8.019 -58.296 -33.477 -2.653 1.578 0.332 O10 26T 10 26T O11 O5 O 0 1 N N N 5.150 -53.854 -33.561 1.096 -1.636 0.718 O11 26T 11 26T O12 O6 O 0 1 N N N 6.772 -51.838 -32.572 3.414 -1.481 -0.529 O12 26T 12 26T O13 O7 O 0 1 N N N 7.287 -52.907 -35.257 3.996 0.671 0.854 O13 26T 13 26T H1 H1 H 0 1 N N N 9.709 -52.925 -35.451 1.738 2.134 -0.931 H1 26T 14 26T H2 H2 H 0 1 N N N 9.887 -52.154 -33.839 2.147 2.611 0.735 H2 26T 15 26T H3 H3 H 0 1 N N N 9.863 -53.945 -33.980 3.331 2.843 -0.574 H3 26T 16 26T H4 H4 H 0 1 N N N 8.017 -53.408 -32.108 2.403 -0.128 -1.718 H4 26T 17 26T H5 H5 H 0 1 N N N 6.880 -55.275 -31.140 0.092 1.103 -0.198 H5 26T 18 26T H6 H6 H 0 1 N N N 5.113 -55.477 -31.395 -0.199 -0.031 -1.539 H6 26T 19 26T H7 H7 H 0 1 N N N 6.771 -59.320 -31.504 -3.194 -1.049 -1.725 H7 26T 20 26T H8 H8 H 0 1 N N N 9.449 -56.615 -32.179 -4.582 -0.305 1.010 H8 26T 21 26T H9 H9 H 0 1 N N N 5.843 -51.812 -32.771 3.569 -1.752 0.386 H9 26T 22 # 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 26T O13 C02 DOUB N N 1 26T C01 C02 SING N N 2 26T C02 C03 SING N N 3 26T O11 C04 DOUB N N 4 26T O10 P07 DOUB N N 5 26T C03 C04 SING N N 6 26T C03 O12 SING N N 7 26T C04 C05 SING N N 8 26T O06 P07 SING N N 9 26T O06 C05 SING N N 10 26T P07 O09 SING N N 11 26T P07 O08 SING N N 12 26T C01 H1 SING N N 13 26T C01 H2 SING N N 14 26T C01 H3 SING N N 15 26T C03 H4 SING N N 16 26T C05 H5 SING N N 17 26T C05 H6 SING N N 18 26T O08 H7 SING N N 19 26T O09 H8 SING N N 20 26T O12 H9 SING N N 21 # 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 26T SMILES ACDLabs 12.01 "O=P(OCC(=O)C(O)C(=O)C)(O)O" 26T InChI InChI 1.03 "InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1" 26T InChIKey InChI 1.03 AKHNGSPNHAFBII-RXMQYKEDSA-N 26T SMILES_CANONICAL CACTVS 3.385 "CC(=O)[C@@H](O)C(=O)CO[P](O)(O)=O" 26T SMILES CACTVS 3.385 "CC(=O)[CH](O)C(=O)CO[P](O)(O)=O" 26T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)[C@H](C(=O)COP(=O)(O)O)O" 26T SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)C(C(=O)COP(=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 26T "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-3-hydroxy-2,4-dioxopentyl dihydrogen phosphate" 26T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(3R)-3-oxidanyl-2,4-bis(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 26T "Create component" 2014-03-18 RCSB 26T "Modify descriptor" 2014-09-05 RCSB 26T "Initial release" 2014-09-17 RCSB #