data_LKZ # _chem_comp.id LKZ _chem_comp.name "3,5,7,9,11-pentakis(oxidanylidene)dodecanal" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-22 _chem_comp.pdbx_modified_date 2020-05-22 _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 254.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LKZ _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 6SMO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 LKZ C4 C1 C 0 1 N N N -22.737 77.739 -5.324 4.757 0.756 0.089 C4 LKZ 1 LKZ C5 C2 C 0 1 N N N -23.545 78.167 -6.523 3.307 0.352 0.036 C5 LKZ 2 LKZ C6 C3 C 0 1 N N N -24.744 77.295 -6.909 2.229 1.404 0.075 C6 LKZ 3 LKZ C7 C4 C 0 1 N N N -26.016 78.061 -6.618 0.877 0.741 0.009 C7 LKZ 4 LKZ C8 C5 C 0 1 N N N -27.373 77.454 -6.994 -0.375 1.579 0.032 C8 LKZ 5 LKZ C10 C6 C 0 1 N N N -31.314 78.593 -3.753 -5.459 0.506 -0.132 C10 LKZ 6 LKZ C22 C7 C 0 1 N N N -21.510 77.006 -5.829 5.625 -0.475 0.036 C22 LKZ 7 LKZ C11 C8 C 0 1 N N N -31.460 77.101 -3.593 -6.262 -0.766 -0.222 C11 LKZ 8 LKZ O19 O1 O 0 1 N N N -31.222 76.530 -2.544 -7.109 -1.005 0.606 O19 LKZ 9 LKZ C3 C9 C 0 1 N N N -30.536 78.739 -5.047 -3.989 0.173 -0.122 C3 LKZ 10 LKZ O23 O2 O 0 1 N N N -30.961 79.442 -5.947 -3.631 -0.979 -0.181 O23 LKZ 11 LKZ C2 C10 C 0 1 N N N -29.284 77.868 -5.217 -2.967 1.277 -0.038 C2 LKZ 12 LKZ C9 C11 C 0 1 N N N -28.449 78.366 -6.398 -1.583 0.681 -0.044 C9 LKZ 13 LKZ O20 O3 O 0 1 N N N -28.567 79.502 -6.814 -1.441 -0.517 -0.110 O20 LKZ 14 LKZ O21 O4 O 0 1 N N N -25.955 79.125 -6.042 0.797 -0.462 -0.061 O21 LKZ 15 LKZ O22 O5 O 0 1 N N N -23.219 79.156 -7.159 3.008 -0.816 -0.037 O22 LKZ 16 LKZ O24 O6 O 0 1 N N N -20.432 77.562 -5.979 5.117 -1.568 -0.037 O24 LKZ 17 LKZ C23 C12 C 0 1 N N N -21.701 75.533 -6.134 7.125 -0.342 0.074 C23 LKZ 18 LKZ H1 H1 H 0 1 N N N -22.433 78.622 -4.743 4.986 1.399 -0.761 H1 LKZ 19 LKZ H2 H2 H 0 1 N N N -23.336 77.071 -4.688 4.950 1.297 1.015 H2 LKZ 20 LKZ H3 H3 H 0 1 N N N -24.730 76.365 -6.322 2.310 1.973 1.001 H3 LKZ 21 LKZ H4 H4 H 0 1 N N N -24.695 77.052 -7.981 2.346 2.075 -0.776 H4 LKZ 22 LKZ H5 H5 H 0 1 N N N -27.478 77.410 -8.088 -0.409 2.157 0.956 H5 LKZ 23 LKZ H6 H6 H 0 1 N N N -27.463 76.440 -6.576 -0.373 2.259 -0.821 H6 LKZ 24 LKZ H7 H7 H 0 1 N N N -30.757 79.026 -2.909 -5.682 1.138 -0.992 H7 LKZ 25 LKZ H8 H8 H 0 1 N N N -32.298 79.078 -3.830 -5.718 1.036 0.784 H8 LKZ 26 LKZ H9 H9 H 0 1 N N N -31.788 76.517 -4.440 -6.081 -1.464 -1.026 H9 LKZ 27 LKZ H10 H10 H 0 1 N N N -29.588 76.827 -5.401 -3.080 1.942 -0.893 H10 LKZ 28 LKZ H11 H11 H 0 1 N N N -28.680 77.917 -4.299 -3.116 1.840 0.883 H11 LKZ 29 LKZ H12 H12 H 0 1 N N N -20.751 75.105 -6.488 7.466 -0.368 1.109 H12 LKZ 30 LKZ H13 H13 H 0 1 N N N -22.022 75.009 -5.222 7.577 -1.165 -0.479 H13 LKZ 31 LKZ H14 H14 H 0 1 N N N -22.468 75.417 -6.914 7.418 0.605 -0.381 H14 LKZ 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 LKZ O22 C5 DOUB N N 1 LKZ C8 C7 SING N N 2 LKZ C8 C9 SING N N 3 LKZ C6 C7 SING N N 4 LKZ C6 C5 SING N N 5 LKZ O20 C9 DOUB N N 6 LKZ C7 O21 DOUB N N 7 LKZ C5 C4 SING N N 8 LKZ C9 C2 SING N N 9 LKZ C23 C22 SING N N 10 LKZ O24 C22 DOUB N N 11 LKZ O23 C3 DOUB N N 12 LKZ C22 C4 SING N N 13 LKZ C2 C3 SING N N 14 LKZ C3 C10 SING N N 15 LKZ C10 C11 SING N N 16 LKZ C11 O19 DOUB N N 17 LKZ C4 H1 SING N N 18 LKZ C4 H2 SING N N 19 LKZ C6 H3 SING N N 20 LKZ C6 H4 SING N N 21 LKZ C8 H5 SING N N 22 LKZ C8 H6 SING N N 23 LKZ C10 H7 SING N N 24 LKZ C10 H8 SING N N 25 LKZ C11 H9 SING N N 26 LKZ C2 H10 SING N N 27 LKZ C2 H11 SING N N 28 LKZ C23 H12 SING N N 29 LKZ C23 H13 SING N N 30 LKZ C23 H14 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 LKZ InChI InChI 1.03 "InChI=1S/C12H14O6/c1-8(14)4-10(16)6-12(18)7-11(17)5-9(15)2-3-13/h3H,2,4-7H2,1H3" LKZ InChIKey InChI 1.03 PTGARLKYUIIZKU-UHFFFAOYSA-N LKZ SMILES_CANONICAL CACTVS 3.385 "CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC=O" LKZ SMILES CACTVS 3.385 "CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC=O" LKZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC=O" LKZ SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC=O" # _pdbx_chem_comp_identifier.comp_id LKZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3,5,7,9,11-pentakis(oxidanylidene)dodecanal" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LKZ "Create component" 2019-08-22 PDBE LKZ "Initial release" 2020-05-27 RCSB ##