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 
# 
