data_DKA # _chem_comp.id DKA _chem_comp.name "DECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-07-17 _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 CRC _chem_comp.formula_weight 172.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DKA _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 1E7E _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 DKA C1 C1 C 0 1 N N N 23.791 8.609 13.139 -4.529 -0.071 0.001 C1 DKA 1 DKA O1 O1 O 0 1 N N N 24.623 9.351 13.712 -4.479 -1.278 0.001 O1 DKA 2 DKA C2 C2 C 0 1 N N N 24.256 7.240 12.641 -3.257 0.736 0.002 C2 DKA 3 DKA C3 C3 C 0 1 N N N 25.184 7.397 11.433 -2.053 -0.209 0.001 C3 DKA 4 DKA C4 C4 C 0 1 N N N 25.349 5.987 10.890 -0.761 0.610 0.001 C4 DKA 5 DKA C5 C5 C 0 1 N N N 25.311 5.962 9.369 0.442 -0.335 0.000 C5 DKA 6 DKA C6 C6 C 0 1 N N N 25.842 4.640 8.831 1.734 0.485 0.001 C6 DKA 7 DKA C7 C7 C 0 1 N N N 25.356 4.343 7.413 2.937 -0.461 -0.000 C7 DKA 8 DKA C8 C8 C 0 1 N N N 24.402 3.154 7.384 4.229 0.359 0.000 C8 DKA 9 DKA C9 C9 C 0 1 N N N 23.329 3.321 6.321 5.433 -0.586 -0.001 C9 DKA 10 DKA C10 C10 C 0 1 N N N 21.966 3.481 6.958 6.725 0.233 -0.001 C10 DKA 11 DKA O2 O2 O 0 1 N Y N 22.593 8.935 12.957 -5.719 0.551 -0.003 O2 DKA 12 DKA H21 H21 H 0 1 N N N 24.799 6.728 13.449 -3.225 1.365 -0.888 H21 DKA 13 DKA H22 H22 H 0 1 N N N 23.378 6.646 12.347 -3.225 1.364 0.892 H22 DKA 14 DKA H31 H31 H 0 1 N N N 24.742 8.063 10.678 -2.085 -0.838 0.890 H31 DKA 15 DKA H32 H32 H 0 1 N N N 26.153 7.823 11.731 -2.085 -0.837 -0.890 H32 DKA 16 DKA H41 H41 H 0 1 N N N 26.318 5.590 11.226 -0.730 1.240 -0.888 H41 DKA 17 DKA H42 H42 H 0 1 N N N 24.529 5.362 11.274 -0.729 1.238 0.892 H42 DKA 18 DKA H51 H51 H 0 1 N N N 24.271 6.092 9.035 0.410 -0.964 0.890 H51 DKA 19 DKA H52 H52 H 0 1 N N N 25.935 6.781 8.982 0.410 -0.963 -0.890 H52 DKA 20 DKA H61 H61 H 0 1 N N N 26.941 4.686 8.819 1.766 1.114 -0.889 H61 DKA 21 DKA H62 H62 H 0 1 N N N 25.497 3.832 9.493 1.766 1.112 0.891 H62 DKA 22 DKA H71 H71 H 0 1 N N N 24.830 5.228 7.027 2.906 -1.090 0.889 H71 DKA 23 DKA H72 H72 H 0 1 N N N 26.227 4.114 6.781 2.905 -1.088 -0.891 H72 DKA 24 DKA H81 H81 H 0 1 N N N 24.979 2.243 7.164 4.261 0.988 -0.890 H81 DKA 25 DKA H82 H82 H 0 1 N N N 23.915 3.067 8.367 4.261 0.987 0.891 H82 DKA 26 DKA H91 H91 H 0 1 N N N 23.553 4.216 5.722 5.401 -1.215 0.888 H91 DKA 27 DKA H92 H92 H 0 1 N N N 23.321 2.431 5.675 5.401 -1.214 -0.891 H92 DKA 28 DKA H101 H101 H 0 0 N N N 21.205 3.600 6.172 6.756 0.862 -0.890 H101 DKA 29 DKA H102 H102 H 0 0 N N N 21.735 2.589 7.559 6.757 0.861 0.890 H102 DKA 30 DKA H103 H103 H 0 0 N N N 21.966 4.370 7.606 7.582 -0.440 -0.001 H103 DKA 31 DKA HO2 HO2 H 0 1 N Y N 22.442 9.802 13.315 -6.507 -0.009 -0.008 HO2 DKA 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 DKA C1 O1 DOUB N N 1 DKA C1 C2 SING N N 2 DKA C1 O2 SING N N 3 DKA C2 C3 SING N N 4 DKA C2 H21 SING N N 5 DKA C2 H22 SING N N 6 DKA C3 C4 SING N N 7 DKA C3 H31 SING N N 8 DKA C3 H32 SING N N 9 DKA C4 C5 SING N N 10 DKA C4 H41 SING N N 11 DKA C4 H42 SING N N 12 DKA C5 C6 SING N N 13 DKA C5 H51 SING N N 14 DKA C5 H52 SING N N 15 DKA C6 C7 SING N N 16 DKA C6 H61 SING N N 17 DKA C6 H62 SING N N 18 DKA C7 C8 SING N N 19 DKA C7 H71 SING N N 20 DKA C7 H72 SING N N 21 DKA C8 C9 SING N N 22 DKA C8 H81 SING N N 23 DKA C8 H82 SING N N 24 DKA C9 C10 SING N N 25 DKA C9 H91 SING N N 26 DKA C9 H92 SING N N 27 DKA C10 H101 SING N N 28 DKA C10 H102 SING N N 29 DKA C10 H103 SING N N 30 DKA O2 HO2 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 DKA SMILES ACDLabs 12.01 "O=C(O)CCCCCCCCC" DKA SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCC(O)=O" DKA SMILES CACTVS 3.370 "CCCCCCCCCC(O)=O" DKA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCC(=O)O" DKA SMILES "OpenEye OEToolkits" 1.7.0 "CCCCCCCCCC(=O)O" DKA InChI InChI 1.03 "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)" DKA InChIKey InChI 1.03 GHVNFZFCNZKVNT-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 DKA "SYSTEMATIC NAME" ACDLabs 12.01 "decanoic acid" DKA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "decanoic 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 DKA "Create component" 2000-07-17 RCSB DKA "Modify leaving atom flag" 2010-09-27 RCSB DKA "Modify descriptor" 2011-06-04 RCSB #