data_DSB # _chem_comp.id DSB _chem_comp.name "4,7-DIOXOSEBACIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 230.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DSB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 DSB C1 C1 C 0 1 N N N 49.093 21.133 91.205 1.634 -4.065 -2.835 C1 DSB 1 DSB O2 O2 O 0 1 N N N 48.542 22.247 90.980 2.068 -4.559 -1.804 O2 DSB 2 DSB C2 C2 C 0 1 N N N 50.323 20.845 90.372 1.208 -2.625 -3.017 C2 DSB 3 DSB C3 C3 C 0 1 N N N 50.657 19.359 90.381 1.278 -1.808 -1.732 C3 DSB 4 DSB C5 C5 C 0 1 N N N 53.058 19.317 89.561 0.643 0.506 -0.729 C5 DSB 5 DSB O1 O1 O 0 1 N N N 48.716 20.259 92.048 1.471 -4.777 -3.982 O1 DSB 6 DSB C6 C6 C 0 1 N N N 53.974 19.157 88.359 0.127 1.887 -1.113 C6 DSB 7 DSB C8 C8 C 0 1 N N N 52.876 21.306 87.079 -0.405 4.267 -0.291 C8 DSB 8 DSB C9 C9 C 0 1 N N N 53.274 22.139 88.282 -0.493 5.195 0.918 C9 DSB 9 DSB C10 C10 C 0 1 N N N 53.484 23.578 87.855 -0.857 6.610 0.537 C10 DSB 10 DSB O11 O11 O 0 1 N N N 53.450 23.836 86.624 -0.852 7.404 1.639 O11 DSB 11 DSB O12 O12 O 0 1 N N N 53.703 24.411 88.770 -1.131 7.010 -0.585 O12 DSB 12 DSB C7 C7 C 0 1 N N N 53.504 19.928 87.094 0.017 2.847 0.065 C7 DSB 13 DSB C4 C4 C 0 1 N N N 51.599 19.006 89.271 0.783 -0.389 -1.945 C4 DSB 14 DSB O4 O4 O 0 1 N Y N ? ? ? 0.543 0.034 -3.077 O4 DSB 15 DSB O7 O7 O 0 1 N Y N ? ? ? 0.250 2.502 1.222 O7 DSB 16 DSB H21 1H2 H 0 1 N N N 51.173 21.397 90.800 1.824 -2.172 -3.802 H21 DSB 17 DSB H22 2H2 H 0 1 N N N 50.134 21.162 89.336 0.165 -2.649 -3.356 H22 DSB 18 DSB H31 1H3 H 0 1 N N N 49.725 18.792 90.240 2.275 -1.788 -1.281 H31 DSB 19 DSB H32 2H3 H 0 1 N N N 51.129 19.106 91.342 0.612 -2.256 -0.983 H32 DSB 20 DSB H51 1H5 H 0 1 N N N 53.107 20.373 89.864 1.627 0.601 -0.257 H51 DSB 21 DSB H52 2H5 H 0 1 N N N 53.403 18.627 90.346 -0.000 0.000 0.000 H52 DSB 22 DSB H11 1H1 H 0 1 N N N 47.939 20.568 92.499 1.728 -5.722 -3.923 H11 DSB 23 DSB H61 1H6 H 0 1 N N N 53.976 18.088 88.099 -0.855 1.824 -1.592 H61 DSB 24 DSB H62 2H6 H 0 1 N N N 54.968 19.537 88.638 0.830 2.340 -1.821 H62 DSB 25 DSB H81 1H8 H 0 1 N N N 53.231 21.827 86.178 0.353 4.659 -0.979 H81 DSB 26 DSB H82 2H8 H 0 1 N N N 51.782 21.190 87.082 -1.362 4.221 -0.822 H82 DSB 27 DSB H91 1H9 H 0 1 N N N 54.208 21.744 88.708 -1.223 4.827 1.647 H91 DSB 28 DSB H92 2H9 H 0 1 N N N 52.477 22.094 89.039 0.493 5.233 1.396 H92 DSB 29 DSB H111 1H11 H 0 0 N N N 53.616 24.762 86.489 -1.094 8.330 1.424 H111 DSB 30 # 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 DSB C1 O2 DOUB N N 1 DSB C1 C2 SING N N 2 DSB C1 O1 SING N N 3 DSB C2 C3 SING N N 4 DSB C2 H21 SING N N 5 DSB C2 H22 SING N N 6 DSB C3 C4 SING N N 7 DSB C3 H31 SING N N 8 DSB C3 H32 SING N N 9 DSB C5 C6 SING N N 10 DSB C5 C4 SING N N 11 DSB C5 H51 SING N N 12 DSB C5 H52 SING N N 13 DSB O1 H11 SING N N 14 DSB C6 C7 SING N N 15 DSB C6 H61 SING N N 16 DSB C6 H62 SING N N 17 DSB C8 C9 SING N N 18 DSB C8 C7 SING N N 19 DSB C8 H81 SING N N 20 DSB C8 H82 SING N N 21 DSB C9 C10 SING N N 22 DSB C9 H91 SING N N 23 DSB C9 H92 SING N N 24 DSB C10 O11 SING N N 25 DSB C10 O12 DOUB N N 26 DSB O11 H111 SING N N 27 DSB C7 O7 DOUB N N 28 DSB C4 O4 DOUB N N 29 # 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 DSB SMILES ACDLabs 10.04 "O=C(CCC(=O)CCC(=O)O)CCC(=O)O" DSB SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCC(=O)CCC(=O)CCC(O)=O" DSB SMILES CACTVS 3.341 "OC(=O)CCC(=O)CCC(=O)CCC(O)=O" DSB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CCC(=O)O)C(=O)CCC(=O)O" DSB SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)CCC(=O)O)C(=O)CCC(=O)O" DSB InChI InChI 1.03 "InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)" DSB InChIKey InChI 1.03 DUAWJQCMZICMIK-UHFFFAOYSA-N # 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 DSB "SYSTEMATIC NAME" ACDLabs 10.04 "4,7-dioxodecanedioic acid" DSB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4,7-dioxodecanedioic 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 DSB "Create component" 2001-03-19 RCSB DSB "Modify descriptor" 2011-06-04 RCSB #