data_7QD # _chem_comp.id 7QD _chem_comp.name "(2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-29 _chem_comp.pdbx_modified_date 2018-09-21 _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 220.134 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7QD _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 5TZ4 _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 7QD O01 O1 O 0 1 N N N 75.349 28.081 79.575 1.670 1.026 0.715 O01 7QD 1 7QD C02 C1 C 0 1 N N N 75.254 27.032 78.948 1.904 -0.034 0.186 C02 7QD 2 7QD C03 C2 C 0 1 N N N 74.065 26.827 78.070 3.313 -0.438 -0.083 C03 7QD 3 7QD O04 O2 O 0 1 N N N 73.754 25.668 77.675 3.548 -1.504 -0.610 O04 7QD 4 7QD O05 O3 O 0 1 N N N 73.370 27.821 77.724 4.325 0.382 0.258 O05 7QD 5 7QD C06 C3 C 0 1 N N N 76.300 25.963 79.054 0.771 -0.951 -0.196 C06 7QD 6 7QD C07 C4 C 0 1 N N S 77.577 26.253 79.781 -0.561 -0.306 0.193 C07 7QD 7 7QD O08 O4 O 0 1 N N N 78.309 27.217 79.117 -0.587 -0.080 1.603 O08 7QD 8 7QD C09 C5 C 0 1 N N N 77.223 26.739 81.139 -0.713 1.008 -0.530 C09 7QD 9 7QD O10 O5 O 0 1 N N N 77.602 27.879 81.510 -0.831 2.033 0.099 O10 7QD 10 7QD O11 O6 O 0 1 N N N 76.548 26.007 81.912 -0.717 1.039 -1.871 O11 7QD 11 7QD C12 C6 C 0 1 N N N 78.387 25.004 79.941 -1.711 -1.237 -0.196 C12 7QD 12 7QD C13 C7 C 0 1 N N N 79.565 25.032 80.860 -3.026 -0.552 0.075 C13 7QD 13 7QD O14 O7 O 0 1 N N N 79.475 25.582 81.992 -4.180 -1.184 -0.192 O14 7QD 14 7QD O15 O8 O 0 1 N N N 80.652 24.501 80.515 -3.041 0.567 0.531 O15 7QD 15 7QD H1 H1 H 0 1 N N N 72.654 27.530 77.171 5.222 0.076 0.064 H1 7QD 16 7QD H062 H2 H 0 0 N N N 75.832 25.105 79.559 0.790 -1.123 -1.272 H062 7QD 17 7QD H061 H3 H 0 0 N N N 76.573 25.679 78.027 0.881 -1.901 0.326 H061 7QD 18 7QD H081 H4 H 0 0 N N N 78.423 27.973 79.681 -0.494 -0.884 2.132 H081 7QD 19 7QD H2 H5 H 0 1 N N N 76.409 26.459 82.736 -0.817 1.906 -2.290 H2 7QD 20 7QD H121 H6 H 0 0 N N N 77.707 24.221 80.308 -1.639 -1.481 -1.255 H121 7QD 21 7QD H122 H7 H 0 0 N N N 78.760 24.728 78.943 -1.651 -2.153 0.393 H122 7QD 22 7QD H3 H8 H 0 1 N N N 80.305 25.507 82.448 -4.997 -0.704 -0.002 H3 7QD 23 # 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 7QD O04 C03 DOUB N N 1 7QD O05 C03 SING N N 2 7QD C03 C02 SING N N 3 7QD C02 C06 SING N N 4 7QD C02 O01 DOUB N N 5 7QD C06 C07 SING N N 6 7QD O08 C07 SING N N 7 7QD C07 C12 SING N N 8 7QD C07 C09 SING N N 9 7QD C12 C13 SING N N 10 7QD O15 C13 DOUB N N 11 7QD C13 O14 SING N N 12 7QD C09 O10 DOUB N N 13 7QD C09 O11 SING N N 14 7QD O05 H1 SING N N 15 7QD C06 H062 SING N N 16 7QD C06 H061 SING N N 17 7QD O08 H081 SING N N 18 7QD O11 H2 SING N N 19 7QD C12 H121 SING N N 20 7QD C12 H122 SING N N 21 7QD O14 H3 SING N N 22 # 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 7QD SMILES ACDLabs 12.01 "O=C(CC(CC(O)=O)(C(=O)O)O)C(=O)O" 7QD InChI InChI 1.03 "InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1" 7QD InChIKey InChI 1.03 RQMCNDRMPZBEOD-ZETCQYMHSA-N 7QD SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@](O)(CC(=O)C(O)=O)C(O)=O" 7QD SMILES CACTVS 3.385 "OC(=O)C[C](O)(CC(=O)C(O)=O)C(O)=O" 7QD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C(=O)C(=O)O)[C@](CC(=O)O)(C(=O)O)O" 7QD SMILES "OpenEye OEToolkits" 2.0.6 "C(C(=O)C(=O)O)C(CC(=O)O)(C(=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 7QD "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" 7QD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-oxidanyl-4-oxidanylidene-butane-1,2,4-tricarboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7QD "Create component" 2016-11-29 RCSB 7QD "Initial release" 2018-09-26 RCSB #