data_DOX
# 
_chem_comp.id                                    DOX 
_chem_comp.name                                  DIOXANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      DIO 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        88.105 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DOX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2NG1 
_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 
DOX C1  C1  C 0 1 N N N -5.120 8.445  19.388 -1.147 0.244  0.724  C1  DOX 1  
DOX C2  C2  C 0 1 N N N -3.836 7.657  19.218 -1.147 -0.244 -0.724 C2  DOX 2  
DOX O1  O1  O 0 1 N N N -2.786 8.560  18.920 0.000  0.266  -1.403 O1  DOX 3  
DOX C3  C3  C 0 1 N N N -3.078 9.192  17.698 1.147  -0.244 -0.724 C3  DOX 4  
DOX C4  C4  C 0 1 N N N -4.356 9.995  17.840 1.147  0.244  0.724  C4  DOX 5  
DOX O2  O2  O 0 1 N N N -4.855 9.820  19.149 0.000  -0.266 1.403  O2  DOX 6  
DOX H11 1H1 H 0 1 N N N -5.945 8.054  18.748 -1.123 1.334  0.739  H11 DOX 7  
DOX H12 2H1 H 0 1 N N N -5.596 8.271  20.381 -2.050 -0.104 1.225  H12 DOX 8  
DOX H21 1H2 H 0 1 N N N -3.609 7.015  20.100 -1.123 -1.334 -0.739 H21 DOX 9  
DOX H22 2H2 H 0 1 N N N -3.930 6.846  18.458 -2.050 0.104  -1.225 H22 DOX 10 
DOX H31 1H3 H 0 1 N N N -2.228 9.812  17.330 1.123  -1.334 -0.739 H31 DOX 11 
DOX H32 2H3 H 0 1 N N N -3.125 8.469  16.849 2.050  0.104  -1.225 H32 DOX 12 
DOX H41 1H4 H 0 1 N N N -4.217 11.069 17.575 2.050  -0.104 1.225  H41 DOX 13 
DOX H42 2H4 H 0 1 N N N -5.109 9.740  17.058 1.123  1.334  0.739  H42 DOX 14 
# 
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 
DOX C1 C2  SING N N 1  
DOX C1 O2  SING N N 2  
DOX C1 H11 SING N N 3  
DOX C1 H12 SING N N 4  
DOX C2 O1  SING N N 5  
DOX C2 H21 SING N N 6  
DOX C2 H22 SING N N 7  
DOX O1 C3  SING N N 8  
DOX C3 C4  SING N N 9  
DOX C3 H31 SING N N 10 
DOX C3 H32 SING N N 11 
DOX C4 O2  SING N N 12 
DOX C4 H41 SING N N 13 
DOX C4 H42 SING N N 14 
# 
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 
DOX SMILES           ACDLabs              10.04 O1CCOCC1                             
DOX InChI            InChI                1.02b InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 
DOX InChIKey         InChI                1.02b RYHBNJHYFVUHQT-UHFFFAOYAN            
DOX SMILES_CANONICAL CACTVS               3.341 C1COCCO1                             
DOX SMILES           CACTVS               3.341 C1COCCO1                             
DOX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1COCCO1                             
DOX SMILES           "OpenEye OEToolkits" 1.5.0 C1COCCO1                             
# 
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 
DOX "SYSTEMATIC NAME" ACDLabs              10.04 1,4-dioxane 
DOX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,4-dioxane 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DOX "Create component" 1999-07-08 RCSB 
# 
