data_8ZE # _chem_comp.id 8ZE _chem_comp.name 2,3-dihydro-1,4-benzodioxin-6-ylmethanol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-31 _chem_comp.pdbx_modified_date 2014-02-21 _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 166.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8ZE _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 4LM2 _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 8ZE O1 O1 O 0 1 N N N 5.334 12.293 48.043 -3.791 -0.570 -0.782 O1 8ZE 1 8ZE C2 C2 C 0 1 N N N 4.271 12.940 47.347 -3.201 -0.297 0.491 C2 8ZE 2 8ZE C3 C3 C 0 1 Y N N 4.455 12.825 45.853 -1.755 0.084 0.304 C3 8ZE 3 8ZE C4 C4 C 0 1 Y N N 5.088 11.693 45.336 -1.410 1.409 0.118 C4 8ZE 4 8ZE C5 C5 C 0 1 Y N N 5.264 11.567 43.958 -0.085 1.763 -0.056 C5 8ZE 5 8ZE C6 C6 C 0 1 Y N N 4.805 12.580 43.115 0.902 0.788 -0.044 C6 8ZE 6 8ZE O7 O7 O 0 1 N N N 4.978 12.450 41.798 2.201 1.149 -0.230 O7 8ZE 7 8ZE C8 C8 C 0 1 N N N 4.154 13.216 40.865 3.196 0.193 0.153 C8 8ZE 8 8ZE C9 C9 C 0 1 N N N 3.979 14.650 41.378 2.781 -1.179 -0.396 C9 8ZE 9 8ZE O10 O10 O 0 1 N N N 3.740 14.683 42.816 1.506 -1.517 0.161 O10 8ZE 10 8ZE C11 C11 C 0 1 Y N N 4.167 13.721 43.635 0.554 -0.545 0.146 C11 8ZE 11 8ZE C12 C12 C 0 1 Y N N 3.989 13.853 45.014 -0.777 -0.892 0.324 C12 8ZE 12 8ZE H1 H1 H 0 1 N N N 5.198 12.378 48.979 -4.723 -0.823 -0.737 H1 8ZE 13 8ZE H2 H2 H 0 1 N N N 4.253 14.004 47.627 -3.734 0.524 0.970 H2 8ZE 14 8ZE H3 H3 H 0 1 N N N 3.317 12.470 47.629 -3.264 -1.186 1.119 H3 8ZE 15 8ZE H4 H4 H 0 1 N N N 5.440 10.918 46.001 -2.176 2.170 0.108 H4 8ZE 16 8ZE H5 H5 H 0 1 N N N 5.750 10.694 43.548 0.183 2.799 -0.201 H5 8ZE 17 8ZE H6 H6 H 0 1 N N N 3.167 12.739 40.773 4.161 0.480 -0.265 H6 8ZE 18 8ZE H7 H7 H 0 1 N N N 4.643 13.238 39.880 3.264 0.149 1.240 H7 8ZE 19 8ZE H8 H8 H 0 1 N N N 4.892 15.222 41.155 2.707 -1.133 -1.483 H8 8ZE 20 8ZE H9 H9 H 0 1 N N N 3.123 15.111 40.864 3.519 -1.928 -0.109 H9 8ZE 21 8ZE H10 H10 H 0 1 N N N 3.504 14.725 45.427 -1.049 -1.927 0.470 H10 8ZE 22 # 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 8ZE C8 C9 SING N N 1 8ZE C8 O7 SING N N 2 8ZE C9 O10 SING N N 3 8ZE O7 C6 SING N N 4 8ZE O10 C11 SING N N 5 8ZE C6 C11 DOUB Y N 6 8ZE C6 C5 SING Y N 7 8ZE C11 C12 SING Y N 8 8ZE C5 C4 DOUB Y N 9 8ZE C12 C3 DOUB Y N 10 8ZE C4 C3 SING Y N 11 8ZE C3 C2 SING N N 12 8ZE C2 O1 SING N N 13 8ZE O1 H1 SING N N 14 8ZE C2 H2 SING N N 15 8ZE C2 H3 SING N N 16 8ZE C4 H4 SING N N 17 8ZE C5 H5 SING N N 18 8ZE C8 H6 SING N N 19 8ZE C8 H7 SING N N 20 8ZE C9 H8 SING N N 21 8ZE C9 H9 SING N N 22 8ZE C12 H10 SING N N 23 # 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 8ZE SMILES ACDLabs 12.01 "O1c2c(OCC1)cc(cc2)CO" 8ZE InChI InChI 1.03 "InChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5,10H,3-4,6H2" 8ZE InChIKey InChI 1.03 FFLHNBGNAWYMRH-UHFFFAOYSA-N 8ZE SMILES_CANONICAL CACTVS 3.385 OCc1ccc2OCCOc2c1 8ZE SMILES CACTVS 3.385 OCc1ccc2OCCOc2c1 8ZE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CO)OCCO2" 8ZE SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1CO)OCCO2" # 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 8ZE "SYSTEMATIC NAME" ACDLabs 12.01 2,3-dihydro-1,4-benzodioxin-6-ylmethanol 8ZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2,3-dihydro-1,4-benzodioxin-6-ylmethanol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8ZE "Create component" 2013-07-31 RCSB 8ZE "Initial release" 2014-02-26 RCSB #