data_DIE # _chem_comp.id DIE _chem_comp.name 2,6-diethylphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-31 _chem_comp.pdbx_modified_date 2011-06-04 _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 150.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DIE _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 3F34 _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 DIE C10 C10 C 0 1 N N N 30.559 0.246 34.509 3.155 -0.886 -0.675 C10 DIE 1 DIE C9 C9 C 0 1 N N N 31.460 -0.717 35.299 2.427 -0.531 0.623 C9 DIE 2 DIE C6 C6 C 0 1 Y N N 32.865 -0.171 35.639 1.163 0.224 0.300 C6 DIE 3 DIE C5 C5 C 0 1 Y N N 33.049 0.293 36.931 1.163 1.606 0.310 C5 DIE 4 DIE C4 C4 C 0 1 Y N N 34.273 0.796 37.349 0.004 2.300 0.013 C4 DIE 5 DIE C3 C3 C 0 1 Y N N 35.351 0.832 36.480 -1.156 1.613 -0.294 C3 DIE 6 DIE C2 C2 C 0 1 Y N N 35.205 0.362 35.180 -1.161 0.232 -0.305 C2 DIE 7 DIE C7 C7 C 0 1 N N N 36.431 0.426 34.254 -2.426 -0.516 -0.639 C7 DIE 8 DIE C8 C8 C 0 1 N N N 36.020 0.543 32.782 -3.156 -0.887 0.653 C8 DIE 9 DIE C1 C1 C 0 1 Y N N 33.965 -0.134 34.775 0.002 -0.467 -0.013 C1 DIE 10 DIE O1 O1 O 0 1 N N N 33.833 -0.589 33.498 0.002 -1.826 -0.028 O1 DIE 11 DIE H10 H10 H 0 1 N N N 30.344 1.134 35.122 4.069 -1.433 -0.441 H10 DIE 12 DIE H10A H10A H 0 0 N N N 31.072 0.554 33.586 2.509 -1.507 -1.296 H10A DIE 13 DIE H10B H10B H 0 0 N N N 29.616 -0.260 34.254 3.406 0.029 -1.212 H10B DIE 14 DIE H9 H9 H 0 1 N N N 30.953 -0.945 36.248 2.176 -1.446 1.161 H9 DIE 15 DIE H9A H9A H 0 1 N N N 31.617 -1.594 34.653 3.073 0.089 1.244 H9A DIE 16 DIE H5 H5 H 0 1 N N N 32.224 0.263 37.627 2.068 2.144 0.550 H5 DIE 17 DIE H4 H4 H 0 1 N N N 34.386 1.162 38.359 0.005 3.380 0.021 H4 DIE 18 DIE H3 H3 H 0 1 N N N 36.301 1.224 36.811 -2.060 2.158 -0.526 H3 DIE 19 DIE H7 H7 H 0 1 N N N 37.033 1.306 34.524 -3.069 0.116 -1.252 H7 DIE 20 DIE H7A H7A H 0 1 N N N 37.007 -0.503 34.379 -2.177 -1.423 -1.190 H7A DIE 21 DIE H8 H8 H 0 1 N N N 34.923 0.571 32.708 -4.071 -1.428 0.411 H8 DIE 22 DIE H8A H8A H 0 1 N N N 36.440 1.467 32.357 -2.512 -1.518 1.265 H8A DIE 23 DIE H8B H8B H 0 1 N N N 36.403 -0.325 32.225 -3.405 0.020 1.203 H8B DIE 24 DIE HO1 HO1 H 0 1 N N N 33.802 0.149 32.900 -0.223 -2.228 0.822 HO1 DIE 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 DIE C10 C9 SING N N 1 DIE C9 C6 SING N N 2 DIE C6 C5 DOUB Y N 3 DIE C6 C1 SING Y N 4 DIE C5 C4 SING Y N 5 DIE C4 C3 DOUB Y N 6 DIE C3 C2 SING Y N 7 DIE C2 C7 SING N N 8 DIE C2 C1 DOUB Y N 9 DIE C7 C8 SING N N 10 DIE C1 O1 SING N N 11 DIE C10 H10 SING N N 12 DIE C10 H10A SING N N 13 DIE C10 H10B SING N N 14 DIE C9 H9 SING N N 15 DIE C9 H9A SING N N 16 DIE C5 H5 SING N N 17 DIE C4 H4 SING N N 18 DIE C3 H3 SING N N 19 DIE C7 H7 SING N N 20 DIE C7 H7A SING N N 21 DIE C8 H8 SING N N 22 DIE C8 H8A SING N N 23 DIE C8 H8B SING N N 24 DIE O1 HO1 SING N N 25 # 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 DIE SMILES ACDLabs 10.04 "Oc1c(cccc1CC)CC" DIE SMILES_CANONICAL CACTVS 3.341 "CCc1cccc(CC)c1O" DIE SMILES CACTVS 3.341 "CCc1cccc(CC)c1O" DIE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1cccc(c1O)CC" DIE SMILES "OpenEye OEToolkits" 1.5.0 "CCc1cccc(c1O)CC" DIE InChI InChI 1.03 "InChI=1S/C10H14O/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7,11H,3-4H2,1-2H3" DIE InChIKey InChI 1.03 METWAQRCMRWDAW-UHFFFAOYSA-N # 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 DIE "SYSTEMATIC NAME" ACDLabs 10.04 2,6-diethylphenol DIE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-diethylphenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DIE "Create component" 2008-10-31 RCSB DIE "Modify aromatic_flag" 2011-06-04 RCSB DIE "Modify descriptor" 2011-06-04 RCSB #