data_EDO # _chem_comp.id EDO _chem_comp.name "1,2-ETHANEDIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ETHYLENE GLYCOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces EGL _chem_comp.formula_weight 62.068 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EDO _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 1ATG _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 EDO C1 C1 C 0 1 N N N 5.192 28.046 5.385 -0.609 -0.282 0.710 C1 EDO 1 EDO O1 O1 O 0 1 N N N 6.225 28.320 4.289 0.557 0.167 1.402 O1 EDO 2 EDO C2 C2 C 0 1 N N N 3.745 28.449 5.058 -0.609 0.282 -0.710 C2 EDO 3 EDO O2 O2 O 0 1 N Y N 3.294 27.688 3.765 0.557 -0.167 -1.402 O2 EDO 4 EDO H11 1H1 H 0 1 N N N 5.228 26.971 5.681 -0.609 -1.372 0.668 H11 EDO 5 EDO H12 2H1 H 0 1 N N N 5.513 28.526 6.338 -1.499 0.060 1.238 H12 EDO 6 EDO HO1 HO1 H 0 1 N N N 7.119 28.071 4.491 0.518 -0.210 2.291 HO1 EDO 7 EDO H21 1H2 H 0 1 N N N 3.051 28.283 5.915 -1.499 -0.060 -1.238 H21 EDO 8 EDO H22 2H2 H 0 1 N N N 3.618 29.553 4.969 -0.609 1.371 -0.668 H22 EDO 9 EDO HO2 HO2 H 0 1 N N N 2.399 27.937 3.562 0.518 0.210 -2.291 HO2 EDO 10 # # 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 EDO C1 O1 SING N N 1 EDO C1 C2 SING N N 2 EDO C1 H11 SING N N 3 EDO C1 H12 SING N N 4 EDO O1 HO1 SING N N 5 EDO C2 O2 SING N N 6 EDO C2 H21 SING N N 7 EDO C2 H22 SING N N 8 EDO O2 HO2 SING N N 9 # # 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 EDO SMILES ACDLabs 10.04 OCCO EDO SMILES_CANONICAL CACTVS 3.341 OCCO EDO SMILES CACTVS 3.341 OCCO EDO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CO)O" EDO SMILES "OpenEye OEToolkits" 1.5.0 "C(CO)O" EDO InChI InChI 1.03 "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2" EDO InChIKey InChI 1.03 LYCAIKOWRPUZTN-UHFFFAOYSA-N # # 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 EDO "SYSTEMATIC NAME" ACDLabs 10.04 "ethane-1,2-diol" EDO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethane-1,2-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EDO "Create component" 1999-07-08 RCSB EDO "Modify descriptor" 2011-06-04 RCSB EDO "Other modification" 2018-03-29 EBI EDO "Modify atom id" 2018-05-16 RCSB EDO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EDO _pdbx_chem_comp_synonyms.name "ETHYLENE GLYCOL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##