data_BKN # _chem_comp.id BKN _chem_comp.name "ethyl 5-oxohexanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-10 _chem_comp.pdbx_modified_date 2018-10-26 _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 158.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BKN _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 6EOI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 BKN CAA C1 C 0 1 N N N 2.309 -32.104 9.295 5.115 0.411 0.000 CAA BKN 1 BKN CAE C2 C 0 1 N N N 1.758 -30.677 9.294 3.818 -0.401 -0.000 CAE BKN 2 BKN OAI O1 O 0 1 N N N 2.764 -29.881 8.594 2.681 0.503 0.000 OAI BKN 3 BKN CAK C3 C 0 1 N N N 2.653 -29.774 7.189 1.460 -0.054 0.000 CAK BKN 4 BKN OAD O2 O 0 1 N N N 1.710 -30.227 6.540 1.345 -1.257 -0.000 OAD BKN 5 BKN CAH C4 C 0 1 N N N 3.692 -28.917 6.451 0.233 0.820 0.000 CAH BKN 6 BKN CAF C5 C 0 1 N N N 2.864 -27.752 5.856 -1.020 -0.058 -0.000 CAF BKN 7 BKN CAG C6 C 0 1 N N N 3.793 -26.977 4.791 -2.265 0.830 0.000 CAG BKN 8 BKN CAJ C7 C 0 1 N N N 2.994 -26.043 3.844 -3.499 -0.035 -0.000 CAJ BKN 9 BKN OAC O3 O 0 1 N N N 1.800 -25.787 4.025 -3.393 -1.238 -0.000 OAC BKN 10 BKN CAB C8 C 0 1 N N N 3.725 -25.373 2.589 -4.865 0.600 0.000 CAB BKN 11 BKN H1 H1 H 0 1 N N N 1.601 -32.771 9.809 5.150 1.039 0.890 H1 BKN 12 BKN H2 H2 H 0 1 N N N 2.446 -32.445 8.258 5.968 -0.268 0.000 H2 BKN 13 BKN H3 H3 H 0 1 N N N 3.277 -32.123 9.818 5.150 1.039 -0.890 H3 BKN 14 BKN H4 H4 H 0 1 N N N 1.626 -30.313 10.324 3.783 -1.029 -0.890 H4 BKN 15 BKN H5 H5 H 0 1 N N N 0.795 -30.635 8.764 3.783 -1.029 0.890 H5 BKN 16 BKN H6 H6 H 0 1 N N N 4.181 -29.496 5.654 0.235 1.450 0.890 H6 BKN 17 BKN H7 H7 H 0 1 N N N 4.453 -28.539 7.149 0.235 1.450 -0.890 H7 BKN 18 BKN H8 H8 H 0 1 N N N 2.559 -27.063 6.657 -1.022 -0.687 -0.890 H8 BKN 19 BKN H9 H9 H 0 1 N N N 1.969 -28.148 5.353 -1.022 -0.687 0.890 H9 BKN 20 BKN H10 H10 H 0 1 N N N 4.322 -27.724 4.180 -2.263 1.459 0.890 H10 BKN 21 BKN H11 H11 H 0 1 N N N 4.526 -26.370 5.343 -2.263 1.459 -0.890 H11 BKN 22 BKN H12 H12 H 0 1 N N N 3.009 -24.744 2.040 -5.628 -0.178 -0.000 H12 BKN 23 BKN H13 H13 H 0 1 N N N 4.563 -24.753 2.941 -4.978 1.220 0.890 H13 BKN 24 BKN H14 H14 H 0 1 N N N 4.107 -26.161 1.923 -4.978 1.220 -0.890 H14 BKN 25 # 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 BKN CAB CAJ SING N N 1 BKN CAJ OAC DOUB N N 2 BKN CAJ CAG SING N N 3 BKN CAG CAF SING N N 4 BKN CAF CAH SING N N 5 BKN CAH CAK SING N N 6 BKN OAD CAK DOUB N N 7 BKN CAK OAI SING N N 8 BKN OAI CAE SING N N 9 BKN CAE CAA SING N N 10 BKN CAA H1 SING N N 11 BKN CAA H2 SING N N 12 BKN CAA H3 SING N N 13 BKN CAE H4 SING N N 14 BKN CAE H5 SING N N 15 BKN CAH H6 SING N N 16 BKN CAH H7 SING N N 17 BKN CAF H8 SING N N 18 BKN CAF H9 SING N N 19 BKN CAG H10 SING N N 20 BKN CAG H11 SING N N 21 BKN CAB H12 SING N N 22 BKN CAB H13 SING N N 23 BKN CAB H14 SING N N 24 # 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 BKN InChI InChI 1.03 "InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3" BKN InChIKey InChI 1.03 MGPSIDGTLFKDEY-UHFFFAOYSA-N BKN SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CCCC(C)=O" BKN SMILES CACTVS 3.385 "CCOC(=O)CCCC(C)=O" BKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CCCC(=O)C" BKN SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CCCC(=O)C" # 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 BKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 5-oxidanylidenehexanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BKN "Create component" 2017-10-10 EBI BKN "Initial release" 2018-10-31 RCSB #