data_21H
# 
_chem_comp.id                                    21H 
_chem_comp.name                                  oxydimethanol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-16 
_chem_comp.pdbx_modified_date                    2014-01-10 
_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                        78.067 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     21H 
_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        4LYI 
_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 
21H C1 C1 C 0 1 N N N -5.234 17.960 -1.265 1.014  -0.099 -0.639 C1 21H 1  
21H O1 O1 O 0 1 N N N -5.331 19.355 -1.512 -0.000 -0.878 -0.000 O1 21H 2  
21H O2 O2 O 0 1 N N N -4.875 17.596 0.060  1.885  0.452  0.351  O2 21H 3  
21H C6 C6 C 0 1 N N N -5.136 19.604 -2.914 -1.014 -0.099 0.639  C6 21H 4  
21H O7 O7 O 0 1 N N N -5.733 20.826 -3.355 -1.885 0.452  -0.351 O7 21H 5  
21H H1 H1 H 0 1 N N N -6.212 17.508 -1.487 1.588  -0.734 -1.314 H1 21H 6  
21H H2 H2 H 0 1 N N N -4.476 17.547 -1.947 0.550  0.708  -1.205 H2 21H 7  
21H H3 H3 H 0 1 N N N -4.835 16.649 0.129  2.599  0.994  -0.012 H3 21H 8  
21H H4 H4 H 0 1 N N N -5.579 18.773 -3.482 -1.588 -0.734 1.314  H4 21H 9  
21H H5 H5 H 0 1 N N N -4.055 19.650 -3.114 -0.550 0.708  1.205  H5 21H 10 
21H H6 H6 H 0 1 N N N -5.574 20.939 -4.285 -2.599 0.994  0.012  H6 21H 11 
# 
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 
21H O7 C6 SING N N 1  
21H C6 O1 SING N N 2  
21H O1 C1 SING N N 3  
21H C1 O2 SING N N 4  
21H C1 H1 SING N N 5  
21H C1 H2 SING N N 6  
21H O2 H3 SING N N 7  
21H C6 H4 SING N N 8  
21H C6 H5 SING N N 9  
21H O7 H6 SING N N 10 
# 
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 
21H SMILES           ACDLabs              12.01 OCOCO                                  
21H InChI            InChI                1.03  InChI=1S/C2H6O3/c3-1-5-2-4/h3-4H,1-2H2 
21H InChIKey         InChI                1.03  ARZLUCYKIWYSHR-UHFFFAOYSA-N            
21H SMILES_CANONICAL CACTVS               3.385 OCOCO                                  
21H SMILES           CACTVS               3.385 OCOCO                                  
21H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(O)OCO"                              
21H SMILES           "OpenEye OEToolkits" 1.7.6 "C(O)OCO"                              
# 
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 
21H "SYSTEMATIC NAME" ACDLabs              12.01 oxydimethanol            
21H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 hydroxymethyloxymethanol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
21H "Create component" 2013-08-16 RCSB 
21H "Initial release"  2014-01-15 RCSB 
# 
