data_7A2 # _chem_comp.id 7A2 _chem_comp.name "3-C-carboxy-2-deoxy-L-threo-pentaric acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-20 _chem_comp.pdbx_modified_date 2017-08-04 _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 208.123 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7A2 _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 5TDM _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 7A2 C C1 C 0 1 N N N 23.630 -6.518 37.184 2.548 -0.373 0.031 C 7A2 1 7A2 O O1 O 0 1 N N N 24.841 -6.803 37.046 2.464 0.424 0.935 O 7A2 2 7A2 C1 C2 C 0 1 N N N 23.142 -5.131 37.505 1.300 -0.883 -0.642 C1 7A2 3 7A2 C2 C3 C 0 1 N N S 22.056 -5.107 38.592 0.072 -0.239 0.005 C2 7A2 4 7A2 C3 C4 C 0 1 N N N 22.743 -5.856 39.741 0.150 1.258 -0.149 C3 7A2 5 7A2 C4 C5 C 0 1 N N R 21.678 -3.693 39.093 -1.195 -0.757 -0.677 C4 7A2 6 7A2 C5 C6 C 0 1 N N N 21.320 -2.716 37.976 -2.404 -0.123 -0.040 C5 7A2 7 7A2 O1 O2 O 0 1 N N N 22.707 -7.358 37.051 3.753 -0.799 -0.378 O1 7A2 8 7A2 O2 O3 O 0 1 N N N 20.911 -5.825 38.167 0.036 -0.573 1.394 O2 7A2 9 7A2 O3 O4 O 0 1 N N N 23.778 -5.434 40.271 0.195 1.805 -1.374 O3 7A2 10 7A2 O4 O5 O 0 1 N N N 22.183 -6.923 40.072 0.172 1.966 0.830 O4 7A2 11 7A2 O5 O6 O 0 1 N N N 22.817 -3.196 39.776 -1.269 -2.177 -0.531 O5 7A2 12 7A2 O6 O7 O 0 1 N N N 20.294 -1.997 38.000 -2.601 1.201 -0.143 O6 7A2 13 7A2 O7 O8 O 0 1 N N N 22.159 -2.686 37.060 -3.197 -0.806 0.564 O7 7A2 14 7A2 H2 H1 H 0 1 N N N 23.997 -4.531 37.852 1.328 -0.628 -1.701 H2 7A2 15 7A2 H3 H2 H 0 1 N N N 22.729 -4.685 36.588 1.244 -1.966 -0.530 H3 7A2 16 7A2 H H3 H 0 1 N N N 20.824 -3.779 39.781 -1.167 -0.502 -1.737 H 7A2 17 7A2 H1 H4 H 0 1 N N N 23.078 -8.206 36.837 4.525 -0.444 0.084 H1 7A2 18 7A2 H4 H5 H 0 1 N N N 20.821 -6.615 38.687 -0.015 -1.523 1.569 H4 7A2 19 7A2 H5 H6 H 0 1 N N N 24.059 -6.041 40.946 0.244 2.769 -1.422 H5 7A2 20 7A2 H6 H7 H 0 1 N N N 23.333 -2.661 39.184 -1.297 -2.476 0.388 H6 7A2 21 7A2 H7 H8 H 0 1 N N N 20.273 -1.448 37.225 -3.391 1.562 0.282 H7 7A2 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 7A2 O C DOUB N N 1 7A2 O1 C SING N N 2 7A2 O7 C5 DOUB N N 3 7A2 C C1 SING N N 4 7A2 C1 C2 SING N N 5 7A2 C5 O6 SING N N 6 7A2 C5 C4 SING N N 7 7A2 O2 C2 SING N N 8 7A2 C2 C4 SING N N 9 7A2 C2 C3 SING N N 10 7A2 C4 O5 SING N N 11 7A2 C3 O4 DOUB N N 12 7A2 C3 O3 SING N N 13 7A2 C1 H2 SING N N 14 7A2 C1 H3 SING N N 15 7A2 C4 H SING N N 16 7A2 O1 H1 SING N N 17 7A2 O2 H4 SING N N 18 7A2 O3 H5 SING N N 19 7A2 O5 H6 SING N N 20 7A2 O6 H7 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 7A2 SMILES ACDLabs 12.01 "C(CC(C(O)C(O)=O)(C(=O)O)O)(=O)O" 7A2 InChI InChI 1.03 "InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m0/s1" 7A2 InChIKey InChI 1.03 ZMJBYMUCKBYSCP-DZSWIPIPSA-N 7A2 SMILES_CANONICAL CACTVS 3.385 "O[C@@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O" 7A2 SMILES CACTVS 3.385 "O[CH](C(O)=O)[C](O)(CC(O)=O)C(O)=O" 7A2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C(=O)O)[C@]([C@H](C(=O)O)O)(C(=O)O)O" 7A2 SMILES "OpenEye OEToolkits" 2.0.6 "C(C(=O)O)C(C(C(=O)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 7A2 "SYSTEMATIC NAME" ACDLabs 12.01 "3-C-carboxy-2-deoxy-L-threo-pentaric acid" 7A2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S})-1,2-bis(oxidanyl)propane-1,2,3-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 7A2 "Create component" 2016-09-20 RCSB 7A2 "Initial release" 2017-08-09 RCSB #