data_3MX # _chem_comp.id 3MX _chem_comp.name "1-(3,4,5-trihydroxyphenyl)decan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-25 _chem_comp.pdbx_modified_date 2015-09-04 _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 280.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3MX _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 4WHF _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 3MX C1 C1 C 0 1 N N N -12.655 -19.999 -5.144 1.332 -0.925 0.007 C1 3MX 1 3MX C3 C2 C 0 1 Y N N -13.933 -19.403 -4.722 2.708 -0.413 0.013 C3 3MX 2 3MX C4 C3 C 0 1 Y N N -14.259 -19.398 -3.389 3.789 -1.303 0.010 C4 3MX 3 3MX C5 C4 C 0 1 Y N N -15.456 -18.826 -3.017 5.082 -0.817 0.015 C5 3MX 4 3MX C6 C5 C 0 1 Y N N -16.287 -18.269 -4.003 5.311 0.557 0.024 C6 3MX 5 3MX C7 C6 C 0 1 Y N N -15.965 -18.259 -5.371 4.239 1.446 0.027 C7 3MX 6 3MX C8 C7 C 0 1 Y N N -14.748 -18.846 -5.702 2.943 0.968 0.016 C8 3MX 7 3MX O9 O1 O 0 1 N N N -15.783 -18.841 -1.678 6.132 -1.681 0.013 O9 3MX 8 3MX O10 O2 O 0 1 N N N -17.456 -17.737 -3.607 6.584 1.031 0.029 O10 3MX 9 3MX O11 O3 O 0 1 N N N -16.763 -17.695 -6.377 4.468 2.786 0.037 O11 3MX 10 3MX O12 O4 O 0 1 N N N -11.878 -19.277 -5.730 1.130 -2.121 0.004 O12 3MX 11 3MX C13 C8 C 0 1 N N N -12.372 -21.449 -4.840 0.170 0.035 0.010 C13 3MX 12 3MX C14 C9 C 0 1 N N N -11.007 -21.852 -5.375 -1.142 -0.752 0.002 C14 3MX 13 3MX C15 C10 C 0 1 N N N -9.954 -20.807 -5.014 -2.321 0.223 0.006 C15 3MX 14 3MX C16 C11 C 0 1 N N N -8.607 -21.463 -4.956 -3.633 -0.564 -0.002 C16 3MX 15 3MX C17 C12 C 0 1 N N N -7.721 -20.969 -3.856 -4.813 0.411 0.002 C17 3MX 16 3MX C18 C13 C 0 1 N N N -7.503 -22.099 -2.871 -6.125 -0.376 -0.006 C18 3MX 17 3MX C19 C14 C 0 1 N N N -6.441 -23.106 -3.269 -7.304 0.598 -0.003 C19 3MX 18 3MX C20 C15 C 0 1 N N N -5.841 -22.982 -4.661 -8.616 -0.189 -0.011 C20 3MX 19 3MX C21 C16 C 0 1 N N N -4.986 -24.194 -4.934 -9.795 0.786 -0.007 C21 3MX 20 3MX H1 H1 H 0 1 N N N -13.597 -19.830 -2.653 3.611 -2.368 0.004 H1 3MX 21 3MX H2 H2 H 0 1 N N N -14.432 -18.870 -6.734 2.112 1.658 0.019 H2 3MX 22 3MX H3 H3 H 0 1 N N N -15.088 -19.262 -1.186 6.437 -1.927 -0.871 H3 3MX 23 3MX H4 H4 H 0 1 N N N -17.536 -17.814 -2.664 6.955 1.173 -0.853 H4 3MX 24 3MX H5 H5 H 0 1 N N N -17.554 -17.338 -5.991 4.536 3.180 -0.844 H5 3MX 25 3MX H6 H6 H 0 1 N N N -13.144 -22.075 -5.312 0.216 0.657 0.904 H6 3MX 26 3MX H7 H7 H 0 1 N N N -12.392 -21.601 -3.751 0.220 0.668 -0.876 H7 3MX 27 3MX H8 H8 H 0 1 N N N -11.062 -21.946 -6.470 -1.187 -1.374 -0.891 H8 3MX 28 3MX H9 H9 H 0 1 N N N -10.720 -22.820 -4.938 -1.191 -1.385 0.888 H9 3MX 29 3MX H10 H10 H 0 1 N N N -9.945 -20.015 -5.777 -2.276 0.845 0.900 H10 3MX 30 3MX H11 H11 H 0 1 N N N -10.192 -20.368 -4.034 -2.272 0.856 -0.880 H11 3MX 31 3MX H12 H12 H 0 1 N N N -8.757 -22.544 -4.816 -3.679 -1.186 -0.896 H12 3MX 32 3MX H13 H13 H 0 1 N N N -8.097 -21.284 -5.914 -3.682 -1.197 0.884 H13 3MX 33 3MX H14 H14 H 0 1 N N N -6.755 -20.649 -4.273 -4.767 1.033 0.896 H14 3MX 34 3MX H15 H15 H 0 1 N N N -8.200 -20.120 -3.347 -4.763 1.044 -0.885 H15 3MX 35 3MX H16 H16 H 0 1 N N N -7.210 -21.658 -1.907 -6.170 -0.998 -0.900 H16 3MX 36 3MX H17 H17 H 0 1 N N N -6.891 -24.107 -3.192 -7.259 1.220 0.891 H17 3MX 37 3MX H18 H18 H 0 1 N N N -5.223 -22.074 -4.717 -8.661 -0.811 -0.905 H18 3MX 38 3MX H19 H19 H 0 1 N N N -6.647 -22.923 -5.407 -8.665 -0.822 0.875 H19 3MX 39 3MX H20 H20 H 0 1 N N N -4.547 -24.115 -5.939 -9.750 1.408 0.887 H20 3MX 40 3MX H21 H21 H 0 1 N N N -4.182 -24.251 -4.186 -9.746 1.419 -0.893 H21 3MX 41 3MX H22 H22 H 0 1 N N N -5.606 -25.101 -4.876 -10.730 0.226 -0.013 H22 3MX 42 3MX H23 H23 H 0 1 N N N -8.455 -22.637 -2.754 -6.174 -1.009 0.880 H23 3MX 43 3MX H24 H24 H 0 1 N N N -5.617 -23.018 -2.546 -7.255 1.231 -0.889 H24 3MX 44 # 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 3MX O11 C7 SING N N 1 3MX O12 C1 DOUB N N 2 3MX C8 C7 DOUB Y N 3 3MX C8 C3 SING Y N 4 3MX C14 C15 SING N N 5 3MX C14 C13 SING N N 6 3MX C7 C6 SING Y N 7 3MX C1 C13 SING N N 8 3MX C1 C3 SING N N 9 3MX C15 C16 SING N N 10 3MX C16 C17 SING N N 11 3MX C21 C20 SING N N 12 3MX C3 C4 DOUB Y N 13 3MX C20 C19 SING N N 14 3MX C6 O10 SING N N 15 3MX C6 C5 DOUB Y N 16 3MX C17 C18 SING N N 17 3MX C4 C5 SING Y N 18 3MX C19 C18 SING N N 19 3MX C5 O9 SING N N 20 3MX C4 H1 SING N N 21 3MX C8 H2 SING N N 22 3MX O9 H3 SING N N 23 3MX O10 H4 SING N N 24 3MX O11 H5 SING N N 25 3MX C13 H6 SING N N 26 3MX C13 H7 SING N N 27 3MX C14 H8 SING N N 28 3MX C14 H9 SING N N 29 3MX C15 H10 SING N N 30 3MX C15 H11 SING N N 31 3MX C16 H12 SING N N 32 3MX C16 H13 SING N N 33 3MX C17 H14 SING N N 34 3MX C17 H15 SING N N 35 3MX C18 H16 SING N N 36 3MX C19 H17 SING N N 37 3MX C20 H18 SING N N 38 3MX C20 H19 SING N N 39 3MX C21 H20 SING N N 40 3MX C21 H21 SING N N 41 3MX C21 H22 SING N N 42 3MX C18 H23 SING N N 43 3MX C19 H24 SING N N 44 # 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 3MX SMILES ACDLabs 12.01 "O=C(c1cc(O)c(O)c(O)c1)CCCCCCCCC" 3MX InChI InChI 1.03 "InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-9-13(17)12-10-14(18)16(20)15(19)11-12/h10-11,18-20H,2-9H2,1H3" 3MX InChIKey InChI 1.03 HZQGIOUWWQWGCZ-UHFFFAOYSA-N 3MX SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1" 3MX SMILES CACTVS 3.385 "CCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1" 3MX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCC(=O)c1cc(c(c(c1)O)O)O" 3MX SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCC(=O)c1cc(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 3MX "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3,4,5-trihydroxyphenyl)decan-1-one" 3MX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[3,4,5-tris(oxidanyl)phenyl]decan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3MX "Create component" 2014-09-25 RCSB 3MX "Initial release" 2015-09-09 RCSB #