data_9ZE # _chem_comp.id 9ZE _chem_comp.name "1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 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 178.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ZE _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 4LM3 _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 9ZE C1 C1 C 0 1 Y N N 4.936 12.229 45.114 1.109 1.498 0.074 C1 9ZE 1 9ZE C2 C2 C 0 1 Y N N 4.981 11.627 43.750 -0.231 1.811 0.093 C2 9ZE 2 9ZE C3 C3 C 0 1 Y N N 4.592 13.501 45.275 1.512 0.159 0.006 C3 9ZE 3 9ZE C4 C4 C 0 1 Y N N 4.674 12.377 42.699 -1.189 0.804 0.046 C4 9ZE 4 9ZE C5 C5 C 0 1 Y N N 4.243 14.345 44.088 0.548 -0.855 -0.037 C5 9ZE 5 9ZE C6 C6 C 0 1 Y N N 4.284 13.813 42.879 -0.795 -0.531 -0.024 C6 9ZE 6 9ZE O7 O7 O 0 1 N N N 4.439 11.805 41.520 -2.506 1.138 0.068 O7 9ZE 7 9ZE C8 C8 C 0 1 N N N 4.246 12.601 40.323 -3.433 0.137 -0.364 C8 9ZE 8 9ZE O9 O9 O 0 1 N N N 3.934 14.535 41.809 -1.721 -1.528 -0.078 O9 9ZE 9 9ZE C10 C10 C 0 1 N N N 3.429 13.866 40.619 -3.056 -1.190 0.309 C10 9ZE 10 9ZE C11 C11 C 0 1 N N N 4.971 14.145 46.562 2.941 -0.180 -0.021 C11 9ZE 11 9ZE C12 C12 C 0 1 N N N 5.294 15.622 46.579 3.374 -1.623 0.031 C12 9ZE 12 9ZE O13 O13 O 0 1 N N N 5.029 13.478 47.593 3.772 0.701 -0.085 O13 9ZE 13 9ZE H1 H1 H 0 1 N N N 5.185 11.627 45.975 1.848 2.284 0.106 H1 9ZE 14 9ZE H2 H2 H 0 1 N N N 5.260 10.592 43.619 -0.540 2.845 0.146 H2 9ZE 15 9ZE H3 H3 H 0 1 N N N 3.960 15.379 44.219 0.854 -1.890 -0.090 H3 9ZE 16 9ZE H4 H4 H 0 1 N N N 3.713 11.997 39.574 -4.445 0.420 -0.076 H4 9ZE 17 9ZE H5 H5 H 0 1 N N N 5.229 12.894 39.926 -3.375 0.029 -1.447 H5 9ZE 18 9ZE H6 H6 H 0 1 N N N 3.500 14.551 39.761 -3.103 -1.079 1.392 H6 9ZE 19 9ZE H7 H7 H 0 1 N N N 2.377 13.588 40.780 -3.743 -1.973 -0.012 H7 9ZE 20 9ZE H8 H8 H 0 1 N N N 5.561 15.928 47.601 2.495 -2.267 -0.005 H8 9ZE 21 9ZE H9 H9 H 0 1 N N N 6.140 15.820 45.905 4.019 -1.840 -0.820 H9 9ZE 22 9ZE H10 H10 H 0 1 N N N 4.416 16.193 46.243 3.920 -1.805 0.957 H10 9ZE 23 # 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 9ZE C8 C10 SING N N 1 9ZE C8 O7 SING N N 2 9ZE C10 O9 SING N N 3 9ZE O7 C4 SING N N 4 9ZE O9 C6 SING N N 5 9ZE C4 C6 DOUB Y N 6 9ZE C4 C2 SING Y N 7 9ZE C6 C5 SING Y N 8 9ZE C2 C1 DOUB Y N 9 9ZE C5 C3 DOUB Y N 10 9ZE C1 C3 SING Y N 11 9ZE C3 C11 SING N N 12 9ZE C11 C12 SING N N 13 9ZE C11 O13 DOUB N N 14 9ZE C1 H1 SING N N 15 9ZE C2 H2 SING N N 16 9ZE C5 H3 SING N N 17 9ZE C8 H4 SING N N 18 9ZE C8 H5 SING N N 19 9ZE C10 H6 SING N N 20 9ZE C10 H7 SING N N 21 9ZE C12 H8 SING N N 22 9ZE C12 H9 SING N N 23 9ZE C12 H10 SING N N 24 # 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 9ZE SMILES ACDLabs 12.01 "O=C(c1ccc2OCCOc2c1)C" 9ZE InChI InChI 1.03 "InChI=1S/C10H10O3/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6H,4-5H2,1H3" 9ZE InChIKey InChI 1.03 HGVWMTAIIYNQSI-UHFFFAOYSA-N 9ZE SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1ccc2OCCOc2c1" 9ZE SMILES CACTVS 3.385 "CC(=O)c1ccc2OCCOc2c1" 9ZE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)c1ccc2c(c1)OCCO2" 9ZE SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)c1ccc2c(c1)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 9ZE "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone" 9ZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9ZE "Create component" 2013-07-31 RCSB 9ZE "Initial release" 2014-02-26 RCSB #