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 #