data_DBJ
# 
_chem_comp.id                                    DBJ 
_chem_comp.name                                  2,3-dihydro-1,4-benzodioxin-5-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                     2012-04-11 
_chem_comp.pdbx_modified_date                    2013-01-25 
_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                     DBJ 
_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        3VQP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
DBJ O1  O1  O 0 1 N N N 19.160 6.123  11.884 -3.471 -0.892 0.041  O1  DBJ 1  
DBJ C2  C2  C 0 1 N N N 19.239 7.262  11.170 -2.106 -1.313 0.045  C2  DBJ 2  
DBJ C3  C3  C 0 1 Y N N 20.605 7.792  10.926 -1.207 -0.104 0.013  C3  DBJ 3  
DBJ C4  C4  C 0 1 Y N N 20.635 8.718  9.857  0.170  -0.264 0.005  C4  DBJ 4  
DBJ O5  O5  O 0 1 N N N 19.435 9.030  9.197  0.697  -1.519 0.032  O5  DBJ 5  
DBJ C5  C5  C 0 1 N N N 19.469 9.589  7.919  2.070  -1.648 -0.352 C5  DBJ 6  
DBJ C7  C7  C 0 1 N N N 20.768 10.162 7.538  2.874  -0.553 0.362  C7  DBJ 7  
DBJ O8  O8  O 0 1 N N N 21.798 10.248 8.479  2.350  0.719  -0.037 O8  DBJ 8  
DBJ C9  C9  C 0 1 Y N N 21.841 9.312  9.517  0.996  0.854  -0.026 C9  DBJ 9  
DBJ C10 C10 C 0 1 Y N N 23.045 8.950  10.212 0.438  2.123  -0.047 C10 DBJ 10 
DBJ C11 C11 C 0 1 Y N N 23.051 8.015  11.272 -0.936 2.276  -0.038 C11 DBJ 11 
DBJ C12 C12 C 0 1 Y N N 21.798 7.415  11.630 -1.757 1.164  -0.015 C12 DBJ 12 
DBJ H1  H1  H 0 1 N N N 18.249 5.873  11.982 -4.107 -1.620 0.060  H1  DBJ 13 
DBJ H2  H2  H 0 1 N N N 18.671 8.035  11.708 -1.906 -1.890 0.948  H2  DBJ 14 
DBJ H3  H3  H 0 1 N N N 18.771 7.077  10.192 -1.913 -1.932 -0.831 H3  DBJ 15 
DBJ H4  H4  H 0 1 N N N 18.714 10.388 7.873  2.444  -2.629 -0.057 H4  DBJ 16 
DBJ H5  H5  H 0 1 N N N 19.214 8.803  7.193  2.164  -1.529 -1.431 H5  DBJ 17 
DBJ H6  H6  H 0 1 N N N 21.150 9.555  6.704  2.775  -0.669 1.441  H6  DBJ 18 
DBJ H7  H7  H 0 1 N N N 20.572 11.186 7.187  3.924  -0.623 0.078  H7  DBJ 19 
DBJ H8  H8  H 0 1 N N N 23.977 9.408  9.915  1.077  2.993  -0.069 H8  DBJ 20 
DBJ H9  H9  H 0 1 N N N 23.963 7.762  11.792 -1.368 3.265  -0.053 H9  DBJ 21 
DBJ H10 H10 H 0 1 N N N 21.753 6.684  12.424 -2.830 1.286  -0.015 H10 DBJ 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 
DBJ C7  C5  SING N N 1  
DBJ C7  O8  SING N N 2  
DBJ C5  O5  SING N N 3  
DBJ O8  C9  SING N N 4  
DBJ O5  C4  SING N N 5  
DBJ C9  C4  DOUB Y N 6  
DBJ C9  C10 SING Y N 7  
DBJ C4  C3  SING Y N 8  
DBJ C10 C11 DOUB Y N 9  
DBJ C3  C2  SING N N 10 
DBJ C3  C12 DOUB Y N 11 
DBJ C2  O1  SING N N 12 
DBJ C11 C12 SING Y N 13 
DBJ O1  H1  SING N N 14 
DBJ C2  H2  SING N N 15 
DBJ C2  H3  SING N N 16 
DBJ C5  H4  SING N N 17 
DBJ C5  H5  SING N N 18 
DBJ C7  H6  SING N N 19 
DBJ C7  H7  SING N N 20 
DBJ C10 H8  SING N N 21 
DBJ C11 H9  SING N N 22 
DBJ 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 
DBJ SMILES           ACDLabs              12.01 "O1c2c(OCC1)cccc2CO"                                              
DBJ InChI            InChI                1.03  "InChI=1S/C9H10O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,10H,4-6H2" 
DBJ InChIKey         InChI                1.03  WATIARBIFSKYKC-UHFFFAOYSA-N                                       
DBJ SMILES_CANONICAL CACTVS               3.370 OCc1cccc2OCCOc12                                                  
DBJ SMILES           CACTVS               3.370 OCc1cccc2OCCOc12                                                  
DBJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1)OCCO2)CO"                                            
DBJ SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(c2c(c1)OCCO2)CO"                                            
# 
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 
DBJ "SYSTEMATIC NAME" ACDLabs              12.01 2,3-dihydro-1,4-benzodioxin-5-ylmethanol 
DBJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2,3-dihydro-1,4-benzodioxin-5-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 
DBJ "Create component" 2012-04-11 PDBJ 
DBJ "Initial release"  2013-01-25 RCSB 
# 
