data_2MY # _chem_comp.id 2MY _chem_comp.name 2,6-dimethylphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 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 122.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2MY _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 3F37 _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 2MY C8 C8 C 0 1 N N N 31.445 0.268 34.370 2.507 -0.733 -0.012 C8 2MY 1 2MY C6 C6 C 0 1 Y N N 32.667 0.281 35.291 1.201 0.018 -0.005 C6 2MY 2 2MY C5 C5 C 0 1 Y N N 32.545 0.143 36.664 1.198 1.400 0.006 C5 2MY 3 2MY C4 C4 C 0 1 Y N N 33.687 0.131 37.452 0.000 2.090 0.012 C4 2MY 4 2MY C3 C3 C 0 1 Y N N 34.954 0.219 36.897 -1.198 1.400 0.006 C3 2MY 5 2MY C2 C2 C 0 1 Y N N 35.079 0.323 35.524 -1.201 0.019 -0.005 C2 2MY 6 2MY C7 C7 C 0 1 N N N 36.456 0.419 34.868 -2.507 -0.733 -0.011 C7 2MY 7 2MY C1 C1 C 0 1 Y N N 33.944 0.341 34.731 -0.000 -0.676 -0.016 C1 2MY 8 2MY O1 O1 O 0 1 N N N 34.120 0.439 33.393 -0.000 -2.035 -0.033 O1 2MY 9 2MY H8 H8 H 0 1 N N N 30.528 0.265 34.977 2.822 -0.923 1.015 H8 2MY 10 2MY H8A H8A H 0 1 N N N 31.458 1.163 33.731 2.378 -1.682 -0.533 H8A 2MY 11 2MY H8B H8B H 0 1 N N N 31.471 -0.633 33.740 3.266 -0.139 -0.521 H8B 2MY 12 2MY H5 H5 H 0 1 N N N 31.569 0.046 37.117 2.133 1.941 0.011 H5 2MY 13 2MY H4 H4 H 0 1 N N N 33.586 0.051 38.524 0.000 3.170 0.021 H4 2MY 14 2MY H3 H3 H 0 1 N N N 35.831 0.207 37.528 -2.132 1.941 0.010 H3 2MY 15 2MY H7 H7 H 0 1 N N N 36.341 0.442 33.774 -2.822 -0.906 -1.041 H7 2MY 16 2MY H7A H7A H 0 1 N N N 36.958 1.338 35.203 -2.378 -1.689 0.495 H7A 2MY 17 2MY H7B H7B H 0 1 N N N 37.060 -0.455 35.154 -3.266 -0.147 0.507 H7B 2MY 18 2MY HO1 HO1 H 0 1 N N N 33.273 0.462 32.963 -0.002 -2.439 0.846 HO1 2MY 19 # 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 2MY C8 C6 SING N N 1 2MY C6 C5 DOUB Y N 2 2MY C6 C1 SING Y N 3 2MY C5 C4 SING Y N 4 2MY C4 C3 DOUB Y N 5 2MY C3 C2 SING Y N 6 2MY C2 C7 SING N N 7 2MY C2 C1 DOUB Y N 8 2MY C1 O1 SING N N 9 2MY C8 H8 SING N N 10 2MY C8 H8A SING N N 11 2MY C8 H8B SING N N 12 2MY C5 H5 SING N N 13 2MY C4 H4 SING N N 14 2MY C3 H3 SING N N 15 2MY C7 H7 SING N N 16 2MY C7 H7A SING N N 17 2MY C7 H7B SING N N 18 2MY O1 HO1 SING N N 19 # 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 2MY SMILES ACDLabs 10.04 "Oc1c(cccc1C)C" 2MY SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(C)c1O" 2MY SMILES CACTVS 3.341 "Cc1cccc(C)c1O" 2MY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1O)C" 2MY SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1O)C" 2MY InChI InChI 1.03 "InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3" 2MY InChIKey InChI 1.03 NXXYKOUNUYWIHA-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 2MY "SYSTEMATIC NAME" ACDLabs 10.04 2,6-dimethylphenol 2MY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,6-dimethylphenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2MY "Create component" 2008-10-31 RCSB 2MY "Modify aromatic_flag" 2011-06-04 RCSB 2MY "Modify descriptor" 2011-06-04 RCSB #