data_3MZ # _chem_comp.id 3MZ _chem_comp.name "1-(2,3,4-trihydroxyphenyl)nonan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-24 _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 266.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3MZ _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 4REE _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 3MZ C4 C4 C 0 1 Y N N -15.998 -19.055 -2.785 -3.692 -1.945 -0.003 C4 3MZ 1 3MZ C13 C13 C 0 1 N N N -10.411 -21.191 -4.865 2.804 -0.501 0.000 C13 3MZ 2 3MZ C15 C15 C 0 1 N N N -8.236 -20.984 -3.837 5.301 -0.603 0.006 C15 3MZ 3 3MZ C17 C17 C 0 1 N N N -7.145 -23.076 -3.301 7.797 -0.706 0.011 C17 3MZ 4 3MZ C2 C2 C 0 1 Y N N -14.395 -19.656 -4.417 -2.240 -0.036 -0.013 C2 3MZ 5 3MZ C11 C11 C 0 1 N N N -12.265 -19.814 -5.860 0.308 -0.398 -0.005 C11 3MZ 6 3MZ C12 C12 C 0 1 N N N -11.118 -20.764 -6.126 1.592 0.433 -0.008 C12 3MZ 7 3MZ C16 C16 C 0 1 N N N -6.928 -21.712 -3.868 6.585 0.228 0.003 C16 3MZ 8 3MZ C18 C18 C 0 1 N N N -7.272 -23.013 -1.806 9.081 0.125 0.009 C18 3MZ 9 3MZ C1 C1 C 0 1 N N N -13.157 -20.366 -4.781 -0.886 0.521 -0.013 C1 3MZ 10 3MZ C3 C3 C 0 1 Y N N -14.851 -19.730 -3.123 -2.430 -1.425 -0.004 C3 3MZ 11 3MZ C5 C5 C 0 1 Y N N -16.670 -18.314 -3.753 -4.801 -1.104 -0.016 C5 3MZ 12 3MZ C6 C6 C 0 1 Y N N -16.213 -18.229 -5.062 -4.634 0.277 -0.024 C6 3MZ 13 3MZ C7 C7 C 0 1 Y N N -15.068 -18.921 -5.361 -3.356 0.819 -0.020 C7 3MZ 14 3MZ O8 O8 O 0 1 N N N -14.602 -18.856 -6.624 -3.185 2.165 -0.027 O8 3MZ 15 3MZ O9 O9 O 0 1 N N N -16.836 -17.493 -6.063 -5.721 1.095 -0.037 O9 3MZ 16 3MZ O10 O10 O 0 1 N N N -17.803 -17.677 -3.376 -6.051 -1.634 -0.020 O10 3MZ 17 3MZ C14 C14 C 0 1 N N N -8.938 -21.208 -5.133 4.089 0.331 -0.002 C14 3MZ 18 3MZ O19 O19 O 0 1 N N N -12.854 -21.370 -4.167 -0.725 1.724 -0.020 O19 3MZ 19 3MZ H1 H1 H 0 1 N N N -16.376 -19.099 -1.774 -3.832 -3.016 0.003 H1 3MZ 20 3MZ H2 H2 H 0 1 N N N -10.633 -20.480 -4.055 2.777 -1.124 0.894 H2 3MZ 21 3MZ H3 H3 H 0 1 N N N -10.747 -22.197 -4.573 2.780 -1.135 -0.886 H3 3MZ 22 3MZ H4 H4 H 0 1 N N N -8.058 -19.908 -3.694 5.277 -1.238 -0.880 H4 3MZ 23 3MZ H5 H5 H 0 1 N N N -8.853 -21.367 -3.011 5.273 -1.227 0.900 H5 3MZ 24 3MZ H6 H6 H 0 1 N N N -8.067 -23.501 -3.725 7.769 -1.329 0.905 H6 3MZ 25 3MZ H7 H7 H 0 1 N N N -6.291 -23.717 -3.565 7.773 -1.340 -0.875 H7 3MZ 26 3MZ H8 H8 H 0 1 N N N -11.864 -18.842 -5.538 0.284 -1.033 -0.891 H8 3MZ 27 3MZ H9 H9 H 0 1 N N N -12.849 -19.682 -6.783 0.280 -1.022 0.888 H9 3MZ 28 3MZ H10 H10 H 0 1 N N N -11.512 -21.659 -6.629 1.616 1.067 0.878 H10 3MZ 29 3MZ H11 H11 H 0 1 N N N -10.392 -20.264 -6.784 1.620 1.056 -0.902 H11 3MZ 30 3MZ H12 H12 H 0 1 N N N -6.570 -21.792 -4.905 6.613 0.851 -0.891 H12 3MZ 31 3MZ H13 H13 H 0 1 N N N -6.185 -21.171 -3.264 6.609 0.862 0.889 H13 3MZ 32 3MZ H14 H14 H 0 1 N N N -7.431 -24.026 -1.408 9.109 0.749 -0.885 H14 3MZ 33 3MZ H15 H15 H 0 1 N N N -6.351 -22.591 -1.377 9.106 0.760 0.895 H15 3MZ 34 3MZ H16 H16 H 0 1 N N N -8.127 -22.375 -1.537 9.945 -0.540 0.014 H16 3MZ 35 3MZ H17 H17 H 0 1 N N N -14.317 -20.309 -2.384 -1.575 -2.086 0.001 H17 3MZ 36 3MZ H18 H18 H 0 1 N N N -13.810 -19.375 -6.697 -3.141 2.561 0.854 H18 3MZ 37 3MZ H19 H19 H 0 1 N N N -17.611 -17.071 -5.711 -6.042 1.338 0.843 H19 3MZ 38 3MZ H20 H20 H 0 1 N N N -17.967 -17.841 -2.455 -6.419 -1.781 0.862 H20 3MZ 39 3MZ H21 H21 H 0 1 N N N -8.645 -22.181 -5.554 4.116 0.954 -0.896 H21 3MZ 40 3MZ H22 H22 H 0 1 N N N -8.678 -20.409 -5.843 4.113 0.965 0.884 H22 3MZ 41 # 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 3MZ O8 C7 SING N N 1 3MZ C12 C11 SING N N 2 3MZ C12 C13 SING N N 3 3MZ O9 C6 SING N N 4 3MZ C11 C1 SING N N 5 3MZ C7 C6 DOUB Y N 6 3MZ C7 C2 SING Y N 7 3MZ C14 C13 SING N N 8 3MZ C14 C15 SING N N 9 3MZ C6 C5 SING Y N 10 3MZ C1 C2 SING N N 11 3MZ C1 O19 DOUB N N 12 3MZ C2 C3 DOUB Y N 13 3MZ C16 C15 SING N N 14 3MZ C16 C17 SING N N 15 3MZ C5 O10 SING N N 16 3MZ C5 C4 DOUB Y N 17 3MZ C17 C18 SING N N 18 3MZ C3 C4 SING Y N 19 3MZ C4 H1 SING N N 20 3MZ C13 H2 SING N N 21 3MZ C13 H3 SING N N 22 3MZ C15 H4 SING N N 23 3MZ C15 H5 SING N N 24 3MZ C17 H6 SING N N 25 3MZ C17 H7 SING N N 26 3MZ C11 H8 SING N N 27 3MZ C11 H9 SING N N 28 3MZ C12 H10 SING N N 29 3MZ C12 H11 SING N N 30 3MZ C16 H12 SING N N 31 3MZ C16 H13 SING N N 32 3MZ C18 H14 SING N N 33 3MZ C18 H15 SING N N 34 3MZ C18 H16 SING N N 35 3MZ C3 H17 SING N N 36 3MZ O8 H18 SING N N 37 3MZ O9 H19 SING N N 38 3MZ O10 H20 SING N N 39 3MZ C14 H21 SING N N 40 3MZ C14 H22 SING N N 41 # 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 3MZ SMILES ACDLabs 12.01 "O=C(c1c(O)c(O)c(O)cc1)CCCCCCCC" 3MZ InChI InChI 1.03 "InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-12(16)11-9-10-13(17)15(19)14(11)18/h9-10,17-19H,2-8H2,1H3" 3MZ InChIKey InChI 1.03 ANXCQMITRFACCB-UHFFFAOYSA-N 3MZ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCC(=O)c1ccc(O)c(O)c1O" 3MZ SMILES CACTVS 3.385 "CCCCCCCCC(=O)c1ccc(O)c(O)c1O" 3MZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCC(=O)c1ccc(c(c1O)O)O" 3MZ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCC(=O)c1ccc(c(c1O)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 3MZ "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,3,4-trihydroxyphenyl)nonan-1-one" 3MZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[2,3,4-tris(oxidanyl)phenyl]nonan-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 3MZ "Create component" 2014-09-24 PDBJ 3MZ "Initial release" 2015-09-09 RCSB #