data_58U # _chem_comp.id 58U _chem_comp.name "(4S)-4-methyl-2,5,7-trioxoheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-25 _chem_comp.pdbx_modified_date 2016-09-23 _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 186.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58U _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 5DC2 _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 58U O12 O1 O 0 1 N N N 25.119 -21.730 50.626 4.492 -0.173 0.264 O12 58U 1 58U C11 C1 C 0 1 N N N 24.194 -20.889 50.651 3.321 0.466 0.083 C11 58U 2 58U O13 O2 O 0 1 N N N 23.781 -20.366 49.592 3.309 1.659 -0.131 O13 58U 3 58U C3 C2 C 0 1 N N N 23.587 -20.516 51.918 2.040 -0.294 0.145 C3 58U 4 58U O4 O3 O 0 1 N N N 20.885 -20.798 53.931 -1.819 1.172 -0.664 O4 58U 5 58U C5 C3 C 0 1 N N N 21.760 -20.016 54.295 -1.735 0.151 -0.024 C5 58U 6 58U C6 C4 C 0 1 N N N 22.328 -20.128 55.700 -2.944 -0.390 0.694 C6 58U 7 58U C7 C5 C 0 1 N N N 21.365 -19.463 56.645 -4.120 0.522 0.456 C7 58U 8 58U O14 O4 O 0 1 N N N 21.209 -19.960 57.747 -5.147 0.078 0.001 O14 58U 9 58U C2 C6 C 0 1 N N N 22.623 -19.330 51.970 0.730 0.421 -0.057 C2 58U 10 58U C1 C7 C 0 1 N N S 22.311 -18.896 53.398 -0.421 -0.581 0.056 C1 58U 11 58U C10 C8 C 0 1 N N N 23.596 -18.369 54.027 -0.330 -1.593 -1.089 C10 58U 12 58U O16 O5 O 0 1 N N N 23.850 -21.164 52.910 2.053 -1.483 0.358 O16 58U 13 58U H1 H1 H 0 1 N N N 25.401 -21.864 49.729 5.296 0.362 0.214 H1 58U 14 58U H2 H2 H 0 1 N N N 22.446 -21.187 55.972 -3.175 -1.386 0.317 H2 58U 15 58U H3 H3 H 0 1 N N N 23.306 -19.626 55.749 -2.738 -0.444 1.763 H3 58U 16 58U H4 H4 H 0 1 N N N 20.828 -18.572 56.356 -4.045 1.574 0.691 H4 58U 17 58U H5 H5 H 0 1 N N N 23.076 -18.483 51.434 0.615 1.193 0.704 H5 58U 18 58U H6 H6 H 0 1 N N N 21.684 -19.617 51.475 0.715 0.880 -1.046 H6 58U 19 58U H7 H7 H 0 1 N N N 21.574 -18.080 53.365 -0.354 -1.105 1.010 H7 58U 20 58U H8 H8 H 0 1 N N N 23.395 -18.049 55.060 -1.150 -2.307 -1.008 H8 58U 21 58U H9 H9 H 0 1 N N N 24.355 -19.165 54.031 -0.397 -1.069 -2.042 H9 58U 22 58U H10 H10 H 0 1 N N N 23.965 -17.513 53.444 0.620 -2.123 -1.031 H10 58U 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 58U O13 C11 DOUB N N 1 58U O12 C11 SING N N 2 58U C11 C3 SING N N 3 58U C3 C2 SING N N 4 58U C3 O16 DOUB N N 5 58U C2 C1 SING N N 6 58U C1 C10 SING N N 7 58U C1 C5 SING N N 8 58U O4 C5 DOUB N N 9 58U C5 C6 SING N N 10 58U C6 C7 SING N N 11 58U C7 O14 DOUB N N 12 58U O12 H1 SING N N 13 58U C6 H2 SING N N 14 58U C6 H3 SING N N 15 58U C7 H4 SING N N 16 58U C2 H5 SING N N 17 58U C2 H6 SING N N 18 58U C1 H7 SING N N 19 58U C10 H8 SING N N 20 58U C10 H9 SING N N 21 58U C10 H10 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 58U SMILES ACDLabs 12.01 "OC(C(CC(C(=O)CC=O)C)=O)=O" 58U InChI InChI 1.03 "InChI=1S/C8H10O5/c1-5(6(10)2-3-9)4-7(11)8(12)13/h3,5H,2,4H2,1H3,(H,12,13)/t5-/m0/s1" 58U InChIKey InChI 1.03 JDEHLHSRIXMJEO-YFKPBYRVSA-N 58U SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CC(=O)C(O)=O)C(=O)CC=O" 58U SMILES CACTVS 3.385 "C[CH](CC(=O)C(O)=O)C(=O)CC=O" 58U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](CC(=O)C(=O)O)C(=O)CC=O" 58U SMILES "OpenEye OEToolkits" 2.0.5 "CC(CC(=O)C(=O)O)C(=O)CC=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 58U "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-methyl-2,5,7-trioxoheptanoic acid" 58U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(4~{S})-4-methyl-2,5,7-tris(oxidanylidene)heptanoic 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 58U "Create component" 2015-08-25 RCSB 58U "Modify formula" 2016-08-08 RCSB 58U "Initial release" 2016-09-28 RCSB #