data_EMJ # _chem_comp.id EMJ _chem_comp.name 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-28 _chem_comp.pdbx_modified_date 2013-02-01 _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 294.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EMJ _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 3UT3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EMJ C2 C2 C 0 1 N N N 9.982 27.472 42.423 -3.955 -1.198 -0.283 C2 EMJ 1 EMJ C3 C3 C 0 1 N N N 11.041 28.430 42.073 -3.359 0.116 -0.540 C3 EMJ 2 EMJ C4 C4 C 0 1 N N N 10.721 29.439 41.096 -3.995 1.237 -0.138 C4 EMJ 3 EMJ C5 C5 C 0 1 N N N 9.417 29.500 40.494 -5.300 1.138 0.565 C5 EMJ 4 EMJ C6 C6 C 0 1 N N N 8.414 28.569 40.851 -5.897 -0.176 0.822 C6 EMJ 5 EMJ C7 C7 C 0 1 N N N 8.689 27.555 41.811 -5.263 -1.296 0.415 C7 EMJ 6 EMJ O8 O8 O 0 1 N N N 9.140 30.384 39.634 -5.871 2.146 0.932 O8 EMJ 7 EMJ O9 O9 O 0 1 N N N 10.130 26.533 43.266 -3.382 -2.206 -0.645 O9 EMJ 8 EMJ O10 O10 O 0 1 N N N 11.648 30.385 40.701 -3.444 2.449 -0.374 O10 EMJ 9 EMJ O11 O11 O 0 1 N N N 7.701 26.633 42.161 -5.814 -2.509 0.651 O11 EMJ 10 EMJ C12 C12 C 0 1 N N N 12.493 28.455 42.674 -2.034 0.216 -1.253 C12 EMJ 11 EMJ C13 C13 C 0 1 N N N 12.805 27.379 43.729 -0.897 0.061 -0.241 C13 EMJ 12 EMJ C14 C14 C 0 1 N N N 14.218 27.387 44.333 0.447 0.162 -0.964 C14 EMJ 13 EMJ C15 C15 C 0 1 N N N 14.099 26.576 45.635 1.584 0.007 0.047 C15 EMJ 14 EMJ C16 C16 C 0 1 N N N 15.383 26.396 46.438 2.928 0.109 -0.676 C16 EMJ 15 EMJ C17 C17 C 0 1 N N N 15.027 25.544 47.655 4.065 -0.047 0.336 C17 EMJ 16 EMJ C18 C18 C 0 1 N N N 16.219 25.224 48.561 5.409 0.055 -0.388 C18 EMJ 17 EMJ C19 C19 C 0 1 N N N 15.720 24.364 49.729 6.546 -0.101 0.624 C19 EMJ 18 EMJ C20 C20 C 0 1 N N N 16.839 23.970 50.683 7.890 0.001 -0.100 C20 EMJ 19 EMJ C21 C21 C 0 1 N N N 16.277 23.121 51.826 9.027 -0.154 0.912 C21 EMJ 20 EMJ C22 C22 C 0 1 N N N 17.374 22.713 52.789 10.372 -0.053 0.189 C22 EMJ 21 EMJ H1 H1 H 0 1 N N N 7.437 28.628 40.394 -6.846 -0.248 1.333 H1 EMJ 22 EMJ H2 H2 H 0 1 N N N 11.258 30.961 40.054 -3.972 3.191 -0.049 H2 EMJ 23 EMJ H3 H3 H 0 1 N N N 8.046 26.029 42.808 -6.661 -2.473 1.116 H3 EMJ 24 EMJ H4 H4 H 0 1 N N N 13.203 28.328 41.844 -1.964 -0.572 -2.002 H4 EMJ 25 EMJ H5 H5 H 0 1 N N N 12.090 27.506 44.555 -0.967 0.850 0.508 H5 EMJ 26 EMJ H6 H6 H 0 1 N N N 14.935 26.913 43.646 0.517 -0.626 -1.714 H6 EMJ 27 EMJ H7 H7 H 0 1 N N N 14.541 28.416 44.547 0.524 1.134 -1.452 H7 EMJ 28 EMJ H8 H8 H 0 1 N N N 13.368 27.084 46.281 1.514 0.796 0.797 H8 EMJ 29 EMJ H9 H9 H 0 1 N N N 13.724 25.575 45.374 1.506 -0.965 0.535 H9 EMJ 30 EMJ H10 H10 H 0 1 N N N 16.143 25.886 45.828 2.998 -0.680 -1.425 H10 EMJ 31 EMJ H11 H11 H 0 1 N N N 15.768 27.375 46.760 3.006 1.081 -1.163 H11 EMJ 32 EMJ H12 H12 H 0 1 N N N 14.277 26.086 48.249 3.995 0.742 1.085 H12 EMJ 33 EMJ H13 H13 H 0 1 N N N 14.598 24.595 47.300 3.987 -1.019 0.823 H13 EMJ 34 EMJ H14 H14 H 0 1 N N N 16.981 24.672 47.992 5.479 -0.734 -1.137 H14 EMJ 35 EMJ H15 H15 H 0 1 N N N 16.654 26.158 48.946 5.487 1.027 -0.875 H15 EMJ 36 EMJ H16 H16 H 0 1 N N N 14.964 24.934 50.289 6.476 0.688 1.373 H16 EMJ 37 EMJ H17 H17 H 0 1 N N N 15.264 23.449 49.323 6.469 -1.072 1.111 H17 EMJ 38 EMJ H18 H18 H 0 1 N N N 17.596 23.389 50.136 7.960 -0.788 -0.849 H18 EMJ 39 EMJ H19 H19 H 0 1 N N N 17.302 24.878 51.097 7.968 0.973 -0.587 H19 EMJ 40 EMJ H20 H20 H 0 1 N N N 15.520 23.705 52.370 8.958 0.634 1.661 H20 EMJ 41 EMJ H21 H21 H 0 1 N N N 15.811 22.217 51.407 8.950 -1.126 1.400 H21 EMJ 42 EMJ H22 H22 H 0 1 N N N 16.944 22.105 53.599 11.182 -0.163 0.910 H22 EMJ 43 EMJ H23 H23 H 0 1 N N N 18.133 22.125 52.252 10.441 -0.841 -0.560 H23 EMJ 44 EMJ H24 H24 H 0 1 N N N 17.842 23.613 53.215 10.449 0.919 -0.299 H24 EMJ 45 EMJ H25 H25 H 0 1 N N N 12.647 29.439 43.141 -1.957 1.188 -1.740 H25 EMJ 46 EMJ H26 H26 H 0 1 N N N 12.650 26.397 43.258 -0.975 -0.911 0.247 H26 EMJ 47 # 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 EMJ O8 C5 DOUB N N 1 EMJ C5 C6 SING N N 2 EMJ C5 C4 SING N N 3 EMJ O10 C4 SING N N 4 EMJ C6 C7 DOUB N N 5 EMJ C4 C3 DOUB N N 6 EMJ C7 O11 SING N N 7 EMJ C7 C2 SING N N 8 EMJ C3 C2 SING N N 9 EMJ C3 C12 SING N N 10 EMJ C2 O9 DOUB N N 11 EMJ C12 C13 SING N N 12 EMJ C13 C14 SING N N 13 EMJ C14 C15 SING N N 14 EMJ C15 C16 SING N N 15 EMJ C16 C17 SING N N 16 EMJ C17 C18 SING N N 17 EMJ C18 C19 SING N N 18 EMJ C19 C20 SING N N 19 EMJ C20 C21 SING N N 20 EMJ C21 C22 SING N N 21 EMJ C6 H1 SING N N 22 EMJ O10 H2 SING N N 23 EMJ O11 H3 SING N N 24 EMJ C12 H4 SING N N 25 EMJ C13 H5 SING N N 26 EMJ C14 H6 SING N N 27 EMJ C14 H7 SING N N 28 EMJ C15 H8 SING N N 29 EMJ C15 H9 SING N N 30 EMJ C16 H10 SING N N 31 EMJ C16 H11 SING N N 32 EMJ C17 H12 SING N N 33 EMJ C17 H13 SING N N 34 EMJ C18 H14 SING N N 35 EMJ C18 H15 SING N N 36 EMJ C19 H16 SING N N 37 EMJ C19 H17 SING N N 38 EMJ C20 H18 SING N N 39 EMJ C20 H19 SING N N 40 EMJ C21 H20 SING N N 41 EMJ C21 H21 SING N N 42 EMJ C22 H22 SING N N 43 EMJ C22 H23 SING N N 44 EMJ C22 H24 SING N N 45 EMJ C12 H25 SING N N 46 EMJ C13 H26 SING N N 47 # 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 EMJ SMILES ACDLabs 12.01 "O=C1C=C(O)C(=O)C(=C1O)CCCCCCCCCCC" EMJ InChI InChI 1.03 "InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3" EMJ InChIKey InChI 1.03 IRSFLDGTOHBADP-UHFFFAOYSA-N EMJ SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O" EMJ SMILES CACTVS 3.370 "CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O" EMJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O" EMJ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O" # 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 EMJ "SYSTEMATIC NAME" ACDLabs 12.01 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione EMJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,5-bis(oxidanyl)-3-undecyl-cyclohexa-2,5-diene-1,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EMJ "Create component" 2012-09-28 PDBJ EMJ "Initial release" 2013-02-01 RCSB #