data_DEC # _chem_comp.id DEC _chem_comp.name "SEBACIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 202.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DEC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1CLS _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 DEC C1 C1 C 0 1 N N N 8.160 -3.440 44.755 0.042 0.000 5.619 C1 DEC 1 DEC O1 O1 O 0 1 N N N 8.101 -2.177 44.669 1.250 0.000 5.591 O1 DEC 2 DEC O2 O2 O 0 1 N Y N 9.161 -4.006 45.517 -0.601 0.000 6.796 O2 DEC 3 DEC C2 C2 C 0 1 N N N 7.121 -4.201 43.964 -0.740 0.000 4.331 C2 DEC 4 DEC C3 C3 C 0 1 N N N 6.915 -5.692 44.072 0.226 0.000 3.146 C3 DEC 5 DEC C4 C4 C 0 1 N N N 6.664 -6.420 42.755 -0.569 0.000 1.839 C4 DEC 6 DEC C5 C5 C 0 1 N N N 6.717 -5.522 41.499 0.397 0.000 0.653 C5 DEC 7 DEC C6 C6 C 0 1 N N N 8.178 -5.418 41.020 -0.397 0.000 -0.653 C6 DEC 8 DEC C7 C7 C 0 1 N N N 8.376 -4.517 39.791 0.569 0.000 -1.839 C7 DEC 9 DEC C8 C8 C 0 1 N N N 7.353 -4.803 38.667 -0.226 0.000 -3.146 C8 DEC 10 DEC C9 C9 C 0 1 N N N 6.275 -3.763 38.608 0.740 0.000 -4.331 C9 DEC 11 DEC C10 C10 C 0 1 N N N 5.282 -3.541 37.497 -0.042 0.000 -5.619 C10 DEC 12 DEC O3 O3 O 0 1 N N N 4.654 -2.412 37.516 -1.250 0.000 -5.591 O3 DEC 13 DEC O4 O4 O 0 1 N N N 4.710 -4.105 36.425 0.601 0.000 -6.796 O4 DEC 14 DEC HO2 HO2 H 0 1 N N N 9.205 -4.952 45.581 -0.098 0.000 7.622 HO2 DEC 15 DEC H21 1H2 H 0 1 N N N 6.136 -3.717 44.162 -1.368 -0.890 4.288 H21 DEC 16 DEC H22 2H2 H 0 1 N N N 7.291 -3.969 42.886 -1.368 0.890 4.288 H22 DEC 17 DEC H31 1H3 H 0 1 N N N 7.775 -6.157 44.606 0.854 0.890 3.189 H31 DEC 18 DEC H32 2H3 H 0 1 N N N 6.092 -5.911 44.791 0.854 -0.890 3.189 H32 DEC 19 DEC H41 1H4 H 0 1 N N N 7.368 -7.277 42.647 -1.197 -0.890 1.795 H41 DEC 20 DEC H42 2H4 H 0 1 N N N 5.695 -6.970 42.796 -1.197 0.890 1.795 H42 DEC 21 DEC H51 1H5 H 0 1 N N N 6.030 -5.875 40.694 1.025 0.890 0.696 H51 DEC 22 DEC H52 2H5 H 0 1 N N N 6.254 -4.522 41.671 1.025 -0.890 0.696 H52 DEC 23 DEC H61 1H6 H 0 1 N N N 8.839 -5.089 41.855 -1.025 -0.890 -0.696 H61 DEC 24 DEC H62 2H6 H 0 1 N N N 8.599 -6.432 40.831 -1.025 0.890 -0.696 H62 DEC 25 DEC H71 1H7 H 0 1 N N N 8.362 -3.439 40.079 1.197 0.890 -1.795 H71 DEC 26 DEC H72 2H7 H 0 1 N N N 9.420 -4.588 39.407 1.197 -0.890 -1.795 H72 DEC 27 DEC H81 1H8 H 0 1 N N N 7.858 -4.917 37.679 -0.854 -0.890 -3.189 H81 DEC 28 DEC H82 2H8 H 0 1 N N N 6.921 -5.826 38.763 -0.854 0.890 -3.189 H82 DEC 29 DEC H91 1H9 H 0 1 N N N 5.672 -3.892 39.537 1.368 0.890 -4.288 H91 DEC 30 DEC H92 2H9 H 0 1 N N N 6.784 -2.783 38.764 1.368 -0.890 -4.288 H92 DEC 31 DEC HO4 HO4 H 0 1 N N N 4.083 -3.965 35.724 0.098 0.000 -7.622 HO4 DEC 32 # 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 DEC C1 O1 DOUB N N 1 DEC C1 O2 SING N N 2 DEC C1 C2 SING N N 3 DEC O2 HO2 SING N N 4 DEC C2 C3 SING N N 5 DEC C2 H21 SING N N 6 DEC C2 H22 SING N N 7 DEC C3 C4 SING N N 8 DEC C3 H31 SING N N 9 DEC C3 H32 SING N N 10 DEC C4 C5 SING N N 11 DEC C4 H41 SING N N 12 DEC C4 H42 SING N N 13 DEC C5 C6 SING N N 14 DEC C5 H51 SING N N 15 DEC C5 H52 SING N N 16 DEC C6 C7 SING N N 17 DEC C6 H61 SING N N 18 DEC C6 H62 SING N N 19 DEC C7 C8 SING N N 20 DEC C7 H71 SING N N 21 DEC C7 H72 SING N N 22 DEC C8 C9 SING N N 23 DEC C8 H81 SING N N 24 DEC C8 H82 SING N N 25 DEC C9 C10 SING N N 26 DEC C9 H91 SING N N 27 DEC C9 H92 SING N N 28 DEC C10 O3 DOUB N N 29 DEC C10 O4 SING N N 30 DEC O4 HO4 SING N N 31 # 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 DEC SMILES ACDLabs 10.04 "O=C(O)CCCCCCCCC(=O)O" DEC SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCCCCCC(O)=O" DEC SMILES CACTVS 3.341 "OC(=O)CCCCCCCCC(O)=O" DEC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCCC(=O)O)CCCC(=O)O" DEC SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCCC(=O)O)CCCC(=O)O" DEC InChI InChI 1.03 "InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)" DEC InChIKey InChI 1.03 CXMXRPHRNRROMY-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 DEC "SYSTEMATIC NAME" ACDLabs 10.04 "decanedioic acid" DEC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "decanedioic 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 DEC "Create component" 1999-07-08 RCSB DEC "Modify descriptor" 2011-06-04 RCSB #