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 
# 
